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

• ChemBase编号: 823374
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Cc2nnn[nH]2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1nc(cc1C)C)C)Cc1nnn[nH]1
• InChI: InChI=1S/C16H19N7O/c1-11-7-12(2)23(19-11)14-6-4-5-13(8-14)10-22(3)16(24)9-15-17-20-21-18-15/h4-8H,9-10H2,1-3H3,(H,17,18,20,21)
• InChIKey: KUUQEDYHOXGNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.254451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09109701
• LogD (pH = 7.4): -0.57368654
• Log P: 0.809879
• 摩尔折射率: 93.4345 cm^3
• 极化性: 34.169434 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.001
• LOG S: -3.57
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5