N,1-dimethyl-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 444029
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H22N4O/c1-23(13-14-7-5-10-17-15(14)9-6-12-21-17)20(25)19-16-8-3-4-11-18(16)24(2)22-19/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3
• InChIKey: GJKJDYNYBVEECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-(5-quinolinylmethyl)-4,5,6,7-tetrahydro-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): 3.1653378
• LogD (pH = 7.4): 3.1831913
• Log P: 3.1834242
• 摩尔折射率: 109.5088 cm^3
• 极化性: 38.116352 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3