N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 456708
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c(nnn1)CNC(=O)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O/c27-19(16-7-4-6-15(12-16)14-25-11-5-10-21-25)20-13-18-22-23-24-26(18)17-8-2-1-3-9-17/h1-12H,13-14H2,(H,20,27)
• InChIKey: GNQOVBDJEYLYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.617945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0348358
• LogD (pH = 7.4): 2.0349576
• Log P: 2.0349593
• 摩尔折射率: 114.4236 cm^3
• 极化性: 38.08748 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6