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

• ChemBase编号: 674940
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C1(C(=O)N2CC(c3n(c(nn3)Cn3c(ncc3)C)C)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H25N7O2/c1-12-20-7-9-24(12)11-14-21-22-15(23(14)2)13-4-3-8-25(10-13)17(27)18(5-6-18)16(19)26/h7,9,13H,3-6,8,10-11H2,1-2H3,(H2,19,26)
• InChIKey: JVTWYOLMXPUTET-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}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine-1-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.599021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1481223
• LogD (pH = 7.4): -1.3653395
• Log P: -1.1430366
• 摩尔折射率: 100.0813 cm^3
• 极化性: 37.409756 Å^3
• 极化表面积: 111.93 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: -1.98
• LOG S: -1.53
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 5