4-[(1-butyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 610830
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(C2c3nc[nH]c3CCN2)nc(nn1CCCC)CC1CCN(CC1)C
• Canonical SMILES: CCCCn1nc(nc1C1NCCc2c1nc[nH]2)CC1CCN(CC1)C
• InChI: InChI=1S/C19H31N7/c1-3-4-9-26-19(18-17-15(5-8-20-18)21-13-22-17)23-16(24-26)12-14-6-10-25(2)11-7-14/h13-14,18,20H,3-12H2,1-2H3,(H,21,22)
• InChIKey: NTIYBJQVEHMRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-butyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(1-butyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• 别名: 4-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.906964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5088177
• LogD (pH = 7.4): -0.0068221074
• Log P: 1.5626402
• 摩尔折射率: 115.7481 cm^3
• 极化性: 39.795017 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.4
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6