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

• ChemBase编号: 566155
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-12-17-7-10-23(12)11-14-18-19-15(21(14)4)13-5-8-22(9-6-13)16(24)20(2)3/h7,10,13H,5-6,8-9,11H2,1-4H3
• InChIKey: RDHOYDMORBHDCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9107918
• LogD (pH = 7.4): -1.128001
• Log P: -0.90569794
• 摩尔折射率: 93.2658 cm^3
• 极化性: 34.345425 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.84
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 3