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

• ChemBase编号: 569186
• 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(CCCC)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CCCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C20H29N5O/c1-4-5-12-24(2)16-6-7-18-17(13-16)19(23-25(18)3)20(26)22-14-15-8-10-21-11-9-15/h8-11,16H,4-7,12-14H2,1-3H3,(H,22,26)
• InChIKey: HHTJKFIMYRGXKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[butyl(methyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[butyl(methyl)amino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[butyl(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: 14.228876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2485098
• LogD (pH = 7.4): 0.19005562
• Log P: 2.230348
• 摩尔折射率: 115.8038 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5