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

• ChemBase编号: 526157
• 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(cncc2)ccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C19H22N4O/c1-4-6-16-11-18(23(3)21-16)19(24)22(2)13-15-8-5-7-14-12-20-10-9-17(14)15/h5,7-12H,4,6,13H2,1-3H3
• InChIKey: FNHHIECETKUCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,1-dimethyl-3-propyl-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): 2.2822053
• LogD (pH = 7.4): 2.3902316
• Log P: 2.3918517
• 摩尔折射率: 106.436 cm^3
• 极化性: 37.07654 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: 1.22
• LOG S: -2.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5