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

• ChemBase编号: 738710
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ncc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H24N8O/c1-13-19-8-11-26(13)12-16-21-22-17(23(16)2)14-5-9-25(10-6-14)18(27)15-4-7-20-24(15)3/h4,7-8,11,14H,5-6,9-10,12H2,1-3H3
• InChIKey: CIZRRNWSMYAGED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8225775
• LogD (pH = 7.4): -1.0397722
• Log P: -0.81746894
• 摩尔折射率: 114.2471 cm^3
• 极化性: 37.496647 Å^3
• 极化表面积: 86.66 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: -2.11
• LOG S: -1.39
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4