2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 625612
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2ncccc2O)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1ncccc1O
• InChI: InChI=1S/C13H15N5O2/c1-8-15-12(17-16-8)9-4-3-7-18(9)13(20)11-10(19)5-2-6-14-11/h2,5-6,9,19H,3-4,7H2,1H3,(H,15,16,17)
• InChIKey: NMDSDXUNNGGXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.4525723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3595611
• LogD (pH = 7.4): 1.0810617
• Log P: 1.364323
• 摩尔折射率: 73.0936 cm^3
• 极化性: 26.86552 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.09
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2