N-(butan-2-yl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-indazole-3-carboxamide

• ChemBase编号: 446598
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1nn(c2c1cccc2)C)Cc1ccncc1)C
• InChI: InChI=1S/C19H22N4O/c1-4-14(2)23(13-15-9-11-20-12-10-15)19(24)18-16-7-5-6-8-17(16)22(3)21-18/h5-12,14H,4,13H2,1-3H3
• InChIKey: QSUMXOBRISMZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)indazole-3-carboxamide
• 别名: N-(sec-butyl)-1-methyl-N-(pyridin-4-ylmethyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.796935
• LogD (pH = 7.4): 2.9049132
• Log P: 2.9065325
• 摩尔折射率: 105.936 cm^3
• 极化性: 37.16142 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5