2-{3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 717884
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1C(n1cccc1)Cc1c[nH]cn1)C1CC1
• InChI: InChI=1S/C19H19N7/c1-2-8-21-17(5-1)26-19(23-18(24-26)14-6-7-14)16(25-9-3-4-10-25)11-15-12-20-13-22-15/h1-5,8-10,12-14,16H,6-7,11H2,(H,20,22)
• InChIKey: WVPORSAAMGAAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• Acid pKa: 14.177993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2308161
• LogD (pH = 7.4): 3.092602
• Log P: 3.1609063
• 摩尔折射率: 98.859 cm^3
• 极化性: 36.90842 Å^3
• 极化表面积: 77.21 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: 1.34
• LOG S: -2.86
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6