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

• ChemBase编号: 859606
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1nn(c(n1)C)CCC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCn1nnnc1C
• InChI: InChI=1S/C16H19N7O/c1-13-18-19-20-22(13)10-7-16(24)21(2)12-14-5-3-6-15(11-14)23-9-4-8-17-23/h3-6,8-9,11H,7,10,12H2,1-2H3
• InChIKey: VFGZKKCHZZNTBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6414159
• LogD (pH = 7.4): 0.6414729
• Log P: 0.64147365
• 摩尔折射率: 103.3492 cm^3
• 极化性: 34.24775 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.02
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6