3-methyl-1-propyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 547401
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCCc2c1cnn2c1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-11-25-13-16(14(2)24-25)20(27)23-17-7-6-8-18-15(17)12-22-26(18)19-9-4-5-10-21-19/h4-5,9-10,12-13,17H,3,6-8,11H2,1-2H3,(H,23,27)
• InChIKey: ARVHZFNXOXQGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-1-propyl-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazole-4-carboxamide
• 别名: 3-methyl-1-propyl-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.475101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4258347
• LogD (pH = 7.4): 2.4260826
• Log P: 2.426086
• 摩尔折射率: 116.1448 cm^3
• 极化性: 38.847908 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5