N-methyl-3-propyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 616473
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(C(=O)N(Cc2cc(c3nnn[nH]3)ccc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccc(c1)c1[nH]nnn1)C
• InChI: InChI=1S/C16H19N7O/c1-3-5-13-9-14(18-17-13)16(24)23(2)10-11-6-4-7-12(8-11)15-19-21-22-20-15/h4,6-9H,3,5,10H2,1-2H3,(H,17,18)(H,19,20,21,22)
• InChIKey: DVYYNJOVWDPXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.292149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6871288
• LogD (pH = 7.4): 0.17666677
• Log P: 1.7769313
• 摩尔折射率: 104.2889 cm^3
• 极化性: 34.04356 Å^3
• 极化表面积: 103.45 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: 2
• Log P: 1.05
• LOG S: -2.47
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 6