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

• ChemBase编号: 466719
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nc[nH]2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]cnc1C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N8O/c1-4-27-16(11-26-10-7-20-14(26)3)23-24-18(27)15-5-8-25(9-6-15)19(28)17-13(2)21-12-22-17/h7,10,12,15H,4-6,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: LGNNBILFVMTJEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.924067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0121458
• LogD (pH = 7.4): -1.1000352
• Log P: -0.8756209
• 摩尔折射率: 107.6386 cm^3
• 极化性: 39.339043 Å^3
• 极化表面积: 97.52 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5