[3-({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 527705
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-6-20(27-14)18-11-19(23-22-18)21(26)24-8-7-16(12-24)9-15-3-2-4-17(10-15)13-25/h2-6,10-11,16,25H,7-9,12-13H2,1H3,(H,22,23)
• InChIKey: UKWFUXMNQZJPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {3-[(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 8.666726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3698103
• LogD (pH = 7.4): 2.3477886
• Log P: 2.3701003
• 摩尔折射率: 104.324 cm^3
• 极化性: 40.09395 Å^3
• 极化表面积: 82.36 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: 1.3
• LOG S: -2.98
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5