{4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 532710
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2/c24-13-15-6-4-14(5-7-15)11-16-8-10-22(12-16)19(25)18-21-20-17-3-1-2-9-23(17)18/h4-7,16,24H,1-3,8-13H2
• InChIKey: FPROMQVPZXHECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1698972
• LogD (pH = 7.4): 1.1699661
• Log P: 1.169967
• 摩尔折射率: 97.9362 cm^3
• 极化性: 36.12828 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4