N-butyl-4-chloro-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 486143
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1n(C)nc(c1Cl)C)Cc1ccncc1
• InChI: InChI=1S/C16H21ClN4O/c1-4-5-10-21(11-13-6-8-18-9-7-13)16(22)15-14(17)12(2)19-20(15)3/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: GWICSSNSIBOPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-chloro-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-butyl-4-chloro-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: N-butyl-4-chloro-1,3-dimethyl-N-(pyridin-4-ylmethyl)-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): 2.0755906
• LogD (pH = 7.4): 2.1835942
• Log P: 2.185214
• 摩尔折射率: 99.4363 cm^3
• 极化性: 33.33331 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6