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

• ChemBase编号: 684959
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1cc(n2nccc2)ccc1)C)N
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H19N7O/c1-22(15(24)7-6-14-19-16(17)21-20-14)11-12-4-2-5-13(10-12)23-9-3-8-18-23/h2-5,8-10H,6-7,11H2,1H3,(H3,17,19,20,21)
• InChIKey: YGMBAJAZDFBBNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2191782
• LogD (pH = 7.4): 1.2152772
• Log P: 1.2513154
• 摩尔折射率: 93.2008 cm^3
• 极化性: 34.476875 Å^3
• 极化表面积: 105.72 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.91
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6