8-[4-(1H-pyrazol-1-yl)phenyl]-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 783508
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(n2nccc2)cc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cccn1)sc(n2)N1CCCC1
• InChI: InChI=1S/C20H21N5OS/c26-18-12-16(14-4-6-15(7-5-14)25-11-3-8-22-25)19-17(13-21-18)23-20(27-19)24-9-1-2-10-24/h3-8,11,16H,1-2,9-10,12-13H2,(H,21,26)
• InChIKey: KYXYEPVIXRUCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-pyrazol-1-yl)phenyl]-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-[4-(pyrazol-1-yl)phenyl]-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-[4-(1H-pyrazol-1-yl)phenyl]-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.752234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8007147
• LogD (pH = 7.4): 2.8009572
• Log P: 2.8009605
• 摩尔折射率: 106.2356 cm^3
• 极化性: 40.386147 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3