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

• ChemBase编号: 466296
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCN1Cc1csc(c1)C(=O)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O2S/c1-15(26)20-11-16(14-28-20)13-24-9-3-7-19(24)21(27)23-17-5-2-6-18(12-17)25-10-4-8-22-25/h2,4-6,8,10-12,14,19H,3,7,9,13H2,1H3,(H,23,27)
• InChIKey: VMXZWZRQDPNRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.222451
• LogD (pH = 7.4): 2.9744482
• Log P: 3.001029
• 摩尔折射率: 111.9033 cm^3
• 极化性: 42.442493 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.37
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6