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-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 835123
• 分子式: C26H26N6O2
• 平均质量: 454.52364
• 单一同位素质量: 454.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C26H26N6O2/c1-34-17-23-22(25(33)28-13-11-18-6-5-12-27-14-18)16-30-32(23)26-29-15-20-9-4-8-19-7-2-3-10-21(19)24(20)31-26/h2-3,5-7,10,12,14-16H,4,8-9,11,13,17H2,1H3,(H,28,33)
• InChIKey: UJCIJRDUZDDVCK-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-(pyridin-3-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-(pyridin-3-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-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4297643
• LogD (pH = 7.4): 3.519351
• Log P: 3.5206573
• 摩尔折射率: 131.3058 cm^3
• 极化性: 50.1299 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.36
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6