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

• ChemBase编号: 691383
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(nccc2)OC)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H22N8O2/c1-24-15(10-26-12-19-11-21-26)22-23-16(24)13-5-8-25(9-6-13)18(27)14-4-3-7-20-17(14)28-2/h3-4,7,11-13H,5-6,8-10H2,1-2H3
• InChIKey: QDIIPXOFPMRIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.4335844
• LogD (pH = 7.4): -0.43315217
• Log P: -0.43314666
• 摩尔折射率: 115.8713 cm^3
• 极化性: 37.927345 Å^3
• 极化表面积: 103.85 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: 7
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.62
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5