4-chloro-N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 454975
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)n(ncc1Cl)C
• Canonical SMILES: CN(C(=O)c1c(Cl)cnn1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H16ClN5O/c1-20(16(23)15-14(17)10-19-21(15)2)11-12-4-6-13(7-5-12)22-9-3-8-18-22/h3-10H,11H2,1-2H3
• InChIKey: XNXCJTSYXPWOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N,2-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-N,1-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-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): 2.0333765
• LogD (pH = 7.4): 2.0334349
• Log P: 2.0334358
• 摩尔折射率: 101.4898 cm^3
• 极化性: 34.01324 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4