1-methyl-5-[(2-methylpropyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 365642
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C19H27N5O/c1-13(2)11-21-15-4-5-17-16(10-15)18(23-24(17)3)19(25)22-12-14-6-8-20-9-7-14/h6-9,13,15,21H,4-5,10-12H2,1-3H3,(H,22,25)
• InChIKey: UOPSAIIFYBHJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(2-methylpropyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[(2-methylpropyl)amino]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(isobutylamino)-1-methyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5627713
• LogD (pH = 7.4): -0.779521
• Log P: 1.7677044
• 摩尔折射率: 110.3797 cm^3
• 极化性: 37.645462 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -4.24
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5