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

• ChemBase编号: 665295
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(nn(c1CCC(C2)N(CC(C)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CC(CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)13-24(3)16-5-6-18-17(11-16)19(23-25(18)4)20(26)22-12-15-7-9-21-10-8-15/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,22,26)
• InChIKey: HHASFBLBNIFCMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3816559
• LogD (pH = 7.4): -0.12961641
• Log P: 2.1507523
• 摩尔折射率: 115.6744 cm^3
• 极化性: 39.48641 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.01
• LOG S: -4.26
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5