1-[3-(pyridin-4-yl)-5-[1-(pyrrolidin-1-yl)cyclopentyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 363997
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(nn1CC(O)CC)c1ccncc1)C1(N2CCCC2)CCCC1
• Canonical SMILES: CCC(Cn1nc(nc1C1(CCCC1)N1CCCC1)c1ccncc1)O
• InChI: InChI=1S/C20H29N5O/c1-2-17(26)15-25-19(22-18(23-25)16-7-11-21-12-8-16)20(9-3-4-10-20)24-13-5-6-14-24/h7-8,11-12,17,26H,2-6,9-10,13-15H2,1H3
• InChIKey: GJHXPLCQLRFVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-4-yl)-5-[1-(pyrrolidin-1-yl)cyclopentyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[3-(pyridin-4-yl)-5-[1-(pyrrolidin-1-yl)cyclopentyl]-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[3-pyridin-4-yl-5-(1-pyrrolidin-1-ylcyclopentyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.17696875
• LogD (pH = 7.4): 1.9662739
• Log P: 2.7893488
• 摩尔折射率: 124.4885 cm^3
• 极化性: 40.179718 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.724942
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 2.48
• LOG S: -2.9
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5