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

• ChemBase编号: 468587
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncc2)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H22N8/c1-13-9-15(3-6-19-13)24-7-4-14(5-8-24)17-22-21-16(23(17)2)10-25-12-18-11-20-25/h3,6,9,11-12,14H,4-5,7-8,10H2,1-2H3
• InChIKey: UTBYDEUPKZUFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3774358
• LogD (pH = 7.4): -1.1837035
• Log P: 0.07148869
• 摩尔折射率: 109.2429 cm^3
• 极化性: 35.32495 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.16
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4