4-(4-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 426995
• 分子式: C19H21N9
• 平均质量: 375.43034
• 单一同位素质量: 375.19199172
• SMILES: c1(c2n(c3cc(c4nnc([nH]4)C)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H21N9/c1-13-22-18(25-23-13)14-3-2-4-16(11-14)27-10-9-21-19(27)17-12-28(26-24-17)15-5-7-20-8-6-15/h2-4,9-12,15,20H,5-8H2,1H3,(H,22,23,25)
• InChIKey: OQEAMZCKOHSQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674737
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3513846
• LogD (pH = 7.4): -1.7024796
• Log P: 0.4440307
• 摩尔折射率: 148.8661 cm^3
• 极化性: 41.520607 Å^3
• 极化表面积: 102.13 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: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.29
• 极化表面积: 102.13 Å^2
• 可自由旋转的化学键: 4