4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide

• ChemBase编号: 848353
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2(CC2)Cc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)CC1(CC1)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O/c1-14-3-5-15(6-4-14)13-20(11-12-20)21-19(26)17-9-7-16(8-10-17)18-22-24-25(2)23-18/h3-10H,11-13H2,1-2H3,(H,21,26)
• InChIKey: LHEMWKWEOWROPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}benzamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.451763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9423504
• LogD (pH = 7.4): 3.9423504
• Log P: 3.9423504
• 摩尔折射率: 124.1209 cm^3
• 极化性: 38.247353 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5