N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 582297
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(C1CCCN1C1CCSCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4OS/c24-19(18-6-2-10-22(18)16-7-12-25-13-8-16)21-15-4-1-5-17(14-15)23-11-3-9-20-23/h1,3-5,9,11,14,16,18H,2,6-8,10,12-13H2,(H,21,24)
• InChIKey: JLGLALGURSDTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[3-(pyrazol-1-yl)phenyl]-1-(thian-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-thiopyran-4-yl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.167986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2184246
• LogD (pH = 7.4): 1.5324993
• Log P: 2.658687
• 摩尔折射率: 104.4511 cm^3
• 极化性: 40.151424 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4