N-(4-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 562993
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(nc(n1)CC(C)C)Cc1ccc(NC(=O)C2CC2)cc1)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)Cc1ccc(cc1)NC(=O)C1CC1)c1ccccn1)C
• InChI: InChI=1S/C22H25N5O/c1-15(2)13-19-25-21(27(26-19)20-5-3-4-12-23-20)14-16-6-10-18(11-7-16)24-22(28)17-8-9-17/h3-7,10-12,15,17H,8-9,13-14H2,1-2H3,(H,24,28)
• InChIKey: XQQYKSDGGNINDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}phenyl)cyclopropanecarboxamide
• 别名: N-{4-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.046343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.665792
• LogD (pH = 7.4): 4.665909
• Log P: 4.6659102
• 摩尔折射率: 111.5761 cm^3
• 极化性: 41.428288 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7