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

• ChemBase编号: 463743
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H32N6O3/c1-34-18-23-22(25(33)27-10-5-11-31-12-14-35-15-13-31)17-29-32(23)26-28-16-20-8-4-7-19-6-2-3-9-21(19)24(20)30-26/h2-3,6,9,16-17H,4-5,7-8,10-15,18H2,1H3,(H,27,33)
• InChIKey: WMRIKIKCDVQSQO-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-[3-(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-[3-(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-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1627184
• LogD (pH = 7.4): 2.463714
• Log P: 2.5852993
• 摩尔折射率: 136.0541 cm^3
• 极化性: 52.133404 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.46
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7