N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 517944
• 分子式: C19H17ClFN5O
• 平均质量: 385.8225832
• 单一同位素质量: 385.11056609
• SMILES: N(C(=O)c1ccc(Cn2nnnc2)cc1)(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H17ClFN5O/c20-17-2-1-3-18(21)16(17)11-26(15-8-9-15)19(27)14-6-4-13(5-7-14)10-25-12-22-23-24-25/h1-7,12,15H,8-11H2
• InChIKey: HZGGOQRZIPZBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3119614
• LogD (pH = 7.4): 3.3119614
• Log P: 3.3119614
• 摩尔折射率: 113.864 cm^3
• 极化性: 37.420303 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6