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

• ChemBase编号: 749288
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H24N6O2/c1-33-16-22-21(24(32)27-13-17-6-5-11-26-12-17)15-29-31(22)25-28-14-19-9-4-8-18-7-2-3-10-20(18)23(19)30-25/h2-3,5-7,10-12,14-15H,4,8-9,13,16H2,1H3,(H,27,32)
• InChIKey: BWADDACUFMBYOK-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-(pyridin-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-(pyridin-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-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.94738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1594663
• LogD (pH = 7.4): 3.2309813
• Log P: 3.231996
• 摩尔折射率: 126.5508 cm^3
• 极化性: 48.285496 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: 2.59
• LOG S: -5.9
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5