5-chloro-2-{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: 485723
• 分子式: C16H19ClN8
• 平均质量: 358.82866
• 单一同位素质量: 358.14212033
• SMILES: c1(n(c(nn1)C1CCN(c2ncc(cc2)Cl)CC1)C)Cn1ncnc1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H19ClN8/c1-23-15(9-25-11-18-10-20-25)21-22-16(23)12-4-6-24(7-5-12)14-3-2-13(17)8-19-14/h2-3,8,10-12H,4-7,9H2,1H3
• InChIKey: SFBJBAYIZZQXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{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: 5-chloro-2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{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): 1.103612
• LogD (pH = 7.4): 1.1381618
• Log P: 1.1386207
• 摩尔折射率: 109.7697 cm^3
• 极化性: 35.483665 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: 0.8
• LOG S: -2.5
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4