1-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 379210
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(n(n1)CC(O)CC)CCc1cn(nc1)C)C1(CC1)c1ccccc1
• Canonical SMILES: CCC(Cn1nc(nc1CCc1cnn(c1)C)C1(CC1)c1ccccc1)O
• InChI: InChI=1S/C21H27N5O/c1-3-18(27)15-26-19(10-9-16-13-22-25(2)14-16)23-20(24-26)21(11-12-21)17-7-5-4-6-8-17/h4-8,13-14,18,27H,3,9-12,15H2,1-2H3
• InChIKey: XXEQAVCDCVTHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.727946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6358616
• LogD (pH = 7.4): 3.636255
• Log P: 3.63626
• 摩尔折射率: 139.1516 cm^3
• 极化性: 40.152843 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.59
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 8