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

• ChemBase编号: 773874
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2(CN3CCCC3)CCCCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-25-23-18(22-24-25)16-7-9-17(10-8-16)19(27)21-20(11-3-2-4-12-20)15-26-13-5-6-14-26/h7-10H,2-6,11-15H2,1H3,(H,21,27)
• InChIKey: IBESIFMCVTVPRC-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-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• 别名: 4-(2-methyl-2H-tetrazol-5-yl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.438619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31003523
• LogD (pH = 7.4): 1.2350216
• Log P: 3.0790615
• 摩尔折射率: 129.0752 cm^3
• 极化性: 40.57917 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5