1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 503143
• 分子式: C19H24N4OS2
• 平均质量: 388.55006
• 单一同位素质量: 388.13915341
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C1CSCCSC1
• Canonical SMILES: O=C(C1CCCN1C1CSCCSC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N4OS2/c24-19(18-6-2-8-22(18)17-13-25-10-11-26-14-17)21-15-4-1-5-16(12-15)23-9-3-7-20-23/h1,3-5,7,9,12,17-18H,2,6,8,10-11,13-14H2,(H,21,24)
• InChIKey: WVFQREVGQLWKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36671263
• LogD (pH = 7.4): 2.1206021
• Log P: 2.7596364
• 摩尔折射率: 112.3574 cm^3
• 极化性: 43.21208 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: 3.29
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4