N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 643192
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N8O/c26-17(14-3-1-13(2-4-14)9-25-12-20-22-23-25)21-15-5-7-16(8-6-15)24-10-18-19-11-24/h1-4,10-12,15-16H,5-9H2,(H,21,26)/t15-,16-
• InChIKey: PLCRQMIQOJCMRB-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: 4-(1H-tetrazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.121565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.200368
• LogD (pH = 7.4): 0.20062715
• Log P: 0.20063046
• 摩尔折射率: 110.6704 cm^3
• 极化性: 35.40674 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.26
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5