N,1,3-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 532931
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C17H18N4O/c1-12-15(11-21(3)19-12)17(22)20(2)10-13-6-4-8-16-14(13)7-5-9-18-16/h4-9,11H,10H2,1-3H3
• InChIKey: XCAXNEZNTPOILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: N,1,3-trimethyl-N-(5-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): 1.6943684
• LogD (pH = 7.4): 1.7123616
• Log P: 1.7125963
• 摩尔折射率: 96.9586 cm^3
• 极化性: 33.391586 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: 0.91
• LOG S: -2.12
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3