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

• ChemBase编号: 654863
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2ncc(nc2)O)CCC1)C)Cn1nccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(11-25-7-3-5-20-25)21-22-16(23)12-4-2-6-24(10-12)17(27)13-8-19-15(26)9-18-13/h3,5,7-9,12H,2,4,6,10-11H2,1H3,(H,19,26)
• InChIKey: BEZILPONHIDBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({3-[4-methyl-5-(1H-pyrazol-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: 9.695632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5687467
• LogD (pH = 7.4): -0.5706001
• Log P: -0.5684357
• 摩尔折射率: 109.532 cm^3
• 极化性: 36.02553 Å^3
• 极化表面积: 114.85 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: -1.42
• LOG S: -1.98
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4