3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-cyclohexyl-2-methylbenzamide

• ChemBase编号: 472107
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(c(nnn1)N)CC(=O)Nc1c(c(C(=O)NC2CCCCC2)ccc1)C
• Canonical SMILES: O=C(Cn1nnnc1N)Nc1cccc(c1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C17H23N7O2/c1-11-13(16(26)19-12-6-3-2-4-7-12)8-5-9-14(11)20-15(25)10-24-17(18)21-22-23-24/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,19,26)(H,20,25)(H2,18,21,23)
• InChIKey: UQYSGOIZXNHZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetamido]-N-cyclohexyl-2-methylbenzamide
• IUPAC传统名: 3-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetamido]-N-cyclohexyl-2-methylbenzamide
• 别名: 3-{[(5-amino-1H-tetrazol-1-yl)acetyl]amino}-N-cyclohexyl-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.099454
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5073284
• LogD (pH = 7.4): 1.5073284
• Log P: 1.5073292
• 摩尔折射率: 112.1007 cm^3
• 极化性: 35.985855 Å^3
• 极化表面积: 127.82 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: 3
• Log P: 0.8
• LOG S: -2.49
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 5