[3-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 631554
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H22N4O2/c26-13-17-3-1-2-15(11-17)10-16-8-9-25(12-16)21(27)19-6-4-18(5-7-19)20-22-14-23-24-20/h1-7,11,14,16,26H,8-10,12-13H2,(H,22,23,24)
• InChIKey: CNXDDRRKJCLDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 9.440669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7843294
• LogD (pH = 7.4): 2.7805572
• Log P: 2.7844212
• 摩尔折射率: 116.7269 cm^3
• 极化性: 39.886333 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5