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

• ChemBase编号: 662470
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)6-11-22-16-4-5-18-17(12-16)19(24-25(18)3)20(26)23-13-15-7-9-21-10-8-15/h7-10,14,16,22H,4-6,11-13H2,1-3H3,(H,23,26)
• InChIKey: ROBPMVOBPHBYBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1904017
• LogD (pH = 7.4): -0.32558846
• Log P: 2.1343193
• 摩尔折射率: 115.0577 cm^3
• 极化性: 39.486416 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -4.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6