1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 789076
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C27H34N6O3/c1-27(2,32-11-13-36-14-12-32)18-29-25(34)22-16-30-33(23(22)17-35-3)26-28-15-20-9-6-8-19-7-4-5-10-21(19)24(20)31-26/h4-5,7,10,15-16H,6,8-9,11-14,17-18H2,1-3H3,(H,29,34)
• InChIKey: IQTGOOQLIHTVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.017089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.272627
• LogD (pH = 7.4): 3.1811674
• Log P: 3.2224913
• 摩尔折射率: 140.2457 cm^3
• 极化性: 53.97459 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.63
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6