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

• ChemBase编号: 570617
• 分子式: C29H26N6O2
• 平均质量: 490.55574
• 单一同位素质量: 490.2117241
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(nc1)cccc2)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C29H26N6O2/c1-37-18-26-24(28(36)31-15-19-13-21-8-3-5-12-25(21)30-14-19)17-33-35(26)29-32-16-22-10-6-9-20-7-2-4-11-23(20)27(22)34-29/h2-5,7-8,11-14,16-17H,6,9-10,15,18H2,1H3,(H,31,36)
• InChIKey: LSADJGVCNNFLCS-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-(quinolin-3-ylmethyl)-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-(quinolin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-(3-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.958532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.587925
• LogD (pH = 7.4): 4.607072
• Log P: 4.607323
• 摩尔折射率: 142.629 cm^3
• 极化性: 55.824566 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -7.33
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5