2-{3-cyclopropyl-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 822090
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(n(nc1C1CC1)CCO)C(CN1CCCC1)C
• Canonical SMILES: OCCn1nc(nc1C(CN1CCCC1)C)C1CC1
• InChI: InChI=1S/C14H24N4O/c1-11(10-17-6-2-3-7-17)14-15-13(12-4-5-12)16-18(14)8-9-19/h11-12,19H,2-10H2,1H3
• InChIKey: IYSXGNNZEBZPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopropyl-5-[1-(pyrrolidin-1-yl)propan-2-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-cyclopropyl-5-(1-methyl-2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.387697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8284013
• LogD (pH = 7.4): -0.15444146
• Log P: 1.4092903
• 摩尔折射率: 87.136 cm^3
• 极化性: 28.806679 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.28
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6