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

• ChemBase编号: 622540
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-13-5-6-19(28-13)17-11-18(24-23-17)21(27)25-8-7-15(12-25)9-14-3-2-4-16(10-14)20(22)26/h2-6,10-11,15H,7-9,12H2,1H3,(H2,22,26)(H,23,24)
• InChIKey: ULSOUZHIBCWNFQ-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)benzamide
• IUPAC传统名: 3-({1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]benzamide

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): 1.9877998
• LogD (pH = 7.4): 1.9657787
• Log P: 1.9880903
• 摩尔折射率: 106.5865 cm^3
• 极化性: 40.474182 Å^3
• 极化表面积: 105.22 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: 1.01
• LOG S: -2.82
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 5