N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 586127
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(CCC2(O)CCCC2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(CCC1(O)CCCC1)C
• InChI: InChI=1S/C17H23N5O2/c1-21(12-11-17(24)9-3-4-10-17)16(23)14-7-5-13(6-8-14)15-18-20-22(2)19-15/h5-8,24H,3-4,9-12H2,1-2H3
• InChIKey: IRPOVNKNMRRZOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8995786
• LogD (pH = 7.4): 1.8995787
• Log P: 1.8995787
• 摩尔折射率: 114.9685 cm^3
• 极化性: 34.890003 Å^3
• 极化表面积: 84.14 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: 0.91
• LOG S: -2.38
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5