N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indazole-3-carboxamide

• ChemBase编号: 680025
• 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(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1nn(c2c1cccc2)C)C)C
• InChI: InChI=1S/C19H22N4O/c1-13-9-10-20-15(11-13)12-14(2)22(3)19(24)18-16-7-5-6-8-17(16)23(4)21-18/h5-11,14H,12H2,1-4H3
• InChIKey: CTVJJOGLMJVTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]indazole-3-carboxamide
• 别名: N,1-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-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): 2.6618483
• LogD (pH = 7.4): 2.8559098
• Log P: 2.8591082
• 摩尔折射率: 105.8818 cm^3
• 极化性: 37.084087 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -1.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4