1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 864753
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1oc(cc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(o1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-15-8-9-18(26-15)14-23-11-3-7-19(23)20(25)22-16-5-2-6-17(13-16)24-12-4-10-21-24/h2,4-6,8-10,12-13,19H,3,7,11,14H2,1H3,(H,22,25)
• InChIKey: HTJVNJCQJXHAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-2-furyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92705154
• LogD (pH = 7.4): 2.505427
• Log P: 2.790308
• 摩尔折射率: 102.1512 cm^3
• 极化性: 38.668858 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.11
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5