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

• ChemBase编号: 633279
• 分子式: C20H28N8O
• 平均质量: 396.48932
• 单一同位素质量: 396.23860756
• SMILES: c1(c(nn(c1C)C)C)C(=O)N1CCC(c2n(c(nn2)Cn2c(ncc2)C)C)CC1
• Canonical SMILES: Cc1nn(c(c1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)C)C
• InChI: InChI=1S/C20H28N8O/c1-13-18(14(2)26(5)24-13)20(29)27-9-6-16(7-10-27)19-23-22-17(25(19)4)12-28-11-8-21-15(28)3/h8,11,16H,6-7,9-10,12H2,1-5H3
• InChIKey: BWKQGAVZWYPJBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4121189
• LogD (pH = 7.4): -0.6288477
• Log P: -0.40653858
• 摩尔折射率: 124.1108 cm^3
• 极化性: 41.008034 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: -0.57
• LOG S: -2.91
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 4