N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 693168
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN1Cc1cscc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4OS/c24-19(18-6-2-9-22(18)13-15-7-11-25-14-15)21-16-4-1-5-17(12-16)23-10-3-8-20-23/h1,3-5,7-8,10-12,14,18H,2,6,9,13H2,(H,21,24)
• InChIKey: CITCLSXJBPPUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(pyrazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(3-thienylmethyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.167704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2946056
• LogD (pH = 7.4): 2.942225
• Log P: 3.310942
• 摩尔折射率: 101.7164 cm^3
• 极化性: 38.688183 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.64
• LOG S: -4.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5