1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 774897
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2cnccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)Cc1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-15-22-8-11-27(15)14-18-23-24-20(25(18)2)17-5-9-26(10-6-17)19(28)12-16-4-3-7-21-13-16/h3-4,7-8,11,13,17H,5-6,9-10,12,14H2,1-2H3
• InChIKey: KZAFYTNBFBFYOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: 3-[2-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4889648
• LogD (pH = 7.4): -0.62628704
• Log P: -0.4028372
• 摩尔折射率: 107.3607 cm^3
• 极化性: 40.03754 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.34
• LOG S: -1.69
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5