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

• ChemBase编号: 616670
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)O)CC1)CN1CCCC1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H25N7O2/c1-23-15(12-24-6-2-3-7-24)21-22-17(23)13-4-8-25(9-5-13)18(27)14-10-20-16(26)11-19-14/h10-11,13H,2-9,12H2,1H3,(H,20,26)
• InChIKey: ZAGDWVLBANWFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.697082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.059789
• LogD (pH = 7.4): -0.68342435
• Log P: -0.5294821
• 摩尔折射率: 102.2537 cm^3
• 极化性: 37.81842 Å^3
• 极化表面积: 100.27 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: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4