N,5-dimethyl-1-propyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 590264
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(Cc2nc3c(cc2)cccc3)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H22N4O/c1-4-11-23-14(2)17(12-20-23)19(24)22(3)13-16-10-9-15-7-5-6-8-18(15)21-16/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: SEWOFAUTSGKRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-1-propyl-N-(quinolin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-1-propyl-N-(quinolin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N,5-dimethyl-1-propyl-N-(2-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7369738
• LogD (pH = 7.4): 2.7415311
• Log P: 2.7415895
• 摩尔折射率: 106.2672 cm^3
• 极化性: 37.082966 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: 1.97
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5