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

• ChemBase编号: 538928
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(nc(nc1Cc1ccc(NC(=O)C2CC2)cc1)C1CC1)c1ncccc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C21H21N5O/c27-21(16-8-9-16)23-17-10-4-14(5-11-17)13-19-24-20(15-6-7-15)25-26(19)18-3-1-2-12-22-18/h1-5,10-12,15-16H,6-9,13H2,(H,23,27)
• InChIKey: VXFOHOGDWNXWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.003863
• LogD (pH = 7.4): 4.003966
• Log P: 4.0039673
• 摩尔折射率: 105.1988 cm^3
• 极化性: 38.858715 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6