N,1-dimethyl-3-propyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 444895
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C19H22N4O/c1-4-7-15-12-18(23(3)21-15)19(24)22(2)13-14-8-5-10-17-16(14)9-6-11-20-17/h5-6,8-12H,4,7,13H2,1-3H3
• InChIKey: IBHQQBSWBLRLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-propyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-propyl-N-(quinolin-5-ylmethyl)pyrazole-3-carboxamide
• 别名: N,1-dimethyl-3-propyl-N-(5-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.759529
• LogD (pH = 7.4): 2.777468
• Log P: 2.7777019
• 摩尔折射率: 106.064 cm^3
• 极化性: 37.08214 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: 1.35
• LOG S: -2.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5