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

• ChemBase编号: 657871
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nccc2)O)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H28N6O2/c1-2-26-17(14-24-10-3-4-11-24)22-23-18(26)15-7-12-25(13-8-15)20(28)16-6-5-9-21-19(16)27/h5-6,9,15H,2-4,7-8,10-14H2,1H3,(H,21,27)
• InChIKey: IFHMDUMFOTUXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({4-[4-ethyl-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: 10.018475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2397617
• LogD (pH = 7.4): 1.1505007
• Log P: 1.309148
• 摩尔折射率: 109.5312 cm^3
• 极化性: 40.511703 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.12
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5