4-{1-cyclohexyl-5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 822141
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(nc(nn1C1CCCCC1)c1ccncc1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1C1CCCCC1)c1ccncc1
• InChI: InChI=1S/C16H20N8/c1-12-19-21-22-23(12)11-15-18-16(13-7-9-17-10-8-13)20-24(15)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3
• InChIKey: MONKGDVEFABQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-cyclohexyl-5-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-cyclohexyl-5-[(5-methyl-1H-tetrazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9338416
• LogD (pH = 7.4): 1.9349997
• Log P: 1.9350145
• 摩尔折射率: 124.2608 cm^3
• 极化性: 34.066967 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.01
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4