2-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)phenol

• ChemBase编号: 493532
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1cc(n2cccc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1c1nc(nn1c1ccccn1)C1CC1)n1cccc1
• InChI: InChI=1S/C20H17N5O/c26-17-9-8-15(24-11-3-4-12-24)13-16(17)20-22-19(14-6-7-14)23-25(20)18-5-1-2-10-21-18/h1-5,8-14,26H,6-7H2
• InChIKey: VCZGAIBDXSNTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-pyrrol-1-yl)phenol
• IUPAC传统名: 2-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-4-(pyrrol-1-yl)phenol
• 别名: 2-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(1H-pyrrol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 10.0007305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6274247
• LogD (pH = 7.4): 4.6264095
• Log P: 4.6274934
• 摩尔折射率: 120.6089 cm^3
• 极化性: 38.536716 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.96
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4