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

• ChemBase编号: 730800
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CNC)CCC1)C
• Canonical SMILES: CNCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H25N7O/c1-12-18-6-8-22(12)11-14-19-20-16(21(14)3)13-5-4-7-23(10-13)15(24)9-17-2/h6,8,13,17H,4-5,7,9-11H2,1-3H3
• InChIKey: DPPNSHSPTCNFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.336132
• LogD (pH = 7.4): -3.0018804
• Log P: -1.3551465
• 摩尔折射率: 92.776 cm^3
• 极化性: 34.72415 Å^3
• 极化表面积: 80.87 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: -1.02
• LOG S: -2.06
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5