3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 599468
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1ccc(n2nccc2)cc1)C)Cl
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H17ClN6O/c1-22(15(24)8-7-14-19-16(17)21-20-14)11-12-3-5-13(6-4-12)23-10-2-9-18-23/h2-6,9-10H,7-8,11H2,1H3,(H,19,20,21)
• InChIKey: GWOGGZYACRELIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8974677
• LogD (pH = 7.4): 1.8555378
• Log P: 1.8980892
• 摩尔折射率: 94.342 cm^3
• 极化性: 35.366493 Å^3
• 极化表面积: 79.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 79.7 Å^2