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

• ChemBase编号: 426656
• 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)c2ccncc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccncc1)Cn1ccnc1C
• InChI: InChI=1S/C20H25N7O/c1-3-27-18(14-26-13-10-22-15(26)2)23-24-19(27)16-6-11-25(12-7-16)20(28)17-4-8-21-9-5-17/h4-5,8-10,13,16H,3,6-7,11-12,14H2,1-2H3
• InChIKey: NGLJRCUTPRFSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0341486
• LogD (pH = 7.4): -0.24853335
• Log P: -0.0261946
• 摩尔折射率: 108.0579 cm^3
• 极化性: 39.827614 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: -0.58
• LOG S: -2.78
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5