{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 449093
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: C(=O)(N1C(C=CC1)CO)c1cc(n2cnnc2)ccc1
• Canonical SMILES: OCC1C=CCN1C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C14H14N4O2/c19-8-13-5-2-6-18(13)14(20)11-3-1-4-12(7-11)17-9-15-16-10-17/h1-5,7,9-10,13,19H,6,8H2
• InChIKey: DTGKQEKFQJFVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[3-(1,2,4-triazol-4-yl)benzoyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: {1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.052186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20082895
• LogD (pH = 7.4): -0.20069486
• Log P: -0.20069315
• 摩尔折射率: 87.4065 cm^3
• 极化性: 28.231108 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3