3-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-2-ol

• ChemBase编号: 439477
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(nccc2)O)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)11-14-19-20-15(22(14)3)12-6-5-9-23(10-12)17(25)13-7-4-8-18-16(13)24/h4,7-8,12H,5-6,9-11H2,1-3H3,(H,18,24)
• InChIKey: JLPMPAQSYSPYQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017612
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33522353
• LogD (pH = 7.4): 0.65024227
• Log P: 0.70245
• 摩尔折射率: 97.0876 cm^3
• 极化性: 35.725742 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.82
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4