N,N-dimethyl-2-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide

• ChemBase编号: 728100
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CC(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-13-18-7-9-24(13)11-15-19-20-17(22(15)4)14-6-5-8-23(10-14)12-16(25)21(2)3/h7,9,14H,5-6,8,10-12H2,1-4H3
• InChIKey: NGFPEIJXUVEWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7810707
• LogD (pH = 7.4): -1.4507443
• Log P: -0.9720986
• 摩尔折射率: 98.0707 cm^3
• 极化性: 36.483864 Å^3
• 极化表面积: 72.08 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: -0.58
• LOG S: -2.53
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5