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-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 601016
• 分子式: C25H30N6O3
• 平均质量: 462.5441
• 单一同位素质量: 462.23793885
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H30N6O3/c1-33-17-22-21(24(32)26-9-10-30-11-13-34-14-12-30)16-28-31(22)25-27-15-19-7-4-6-18-5-2-3-8-20(18)23(19)29-25/h2-3,5,8,15-16H,4,6-7,9-14,17H2,1H3,(H,26,32)
• InChIKey: IYTNFEYVCIFMJH-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-(morpholin-4-yl)ethyl]-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-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024689
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.019197
• LogD (pH = 7.4): 2.5134268
• Log P: 2.5253396
• 摩尔折射率: 131.1887 cm^3
• 极化性: 50.29258 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: 2.53
• LOG S: -4.06
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6