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

• ChemBase编号: 608966
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2c(nccc2)O)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cccnc1O)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-23-16(13-24-9-2-3-10-24)21-22-17(23)14-6-5-11-25(12-14)19(27)15-7-4-8-20-18(15)26/h4,7-8,14H,2-3,5-6,9-13H2,1H3,(H,20,26)
• InChIKey: JUYPFKYKCQSMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42094678
• LogD (pH = 7.4): 0.95574147
• Log P: 1.1082474
• 摩尔折射率: 104.6286 cm^3
• 极化性: 38.67619 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: -0.71
• LOG S: -2.6
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4