N-(cyclopropylmethyl)-3-phenyl-N-propyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 433619
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nnnc1)c1cc(C(=O)N(CC2CC2)CCC)cc(c1)c1ccccc1
• Canonical SMILES: CCCN(C(=O)c1cc(cc(c1)n1cnnn1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C21H23N5O/c1-2-10-25(14-16-8-9-16)21(27)19-11-18(17-6-4-3-5-7-17)12-20(13-19)26-15-22-23-24-26/h3-7,11-13,15-16H,2,8-10,14H2,1H3
• InChIKey: BUNGIQDSQVUMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-phenyl-N-propyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-phenyl-N-propyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-(cyclopropylmethyl)-N-propyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6157954
• LogD (pH = 7.4): 3.6157956
• Log P: 3.6157956
• 摩尔折射率: 108.2155 cm^3
• 极化性: 41.617283 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.78
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5