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

• ChemBase编号: 782961
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(n2ncnc2)cc1)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)n1cncn1)sc(n2)N1CCCC1
• InChI: InChI=1S/C19H20N6OS/c26-17-9-15(13-3-5-14(6-4-13)25-12-20-11-22-25)18-16(10-21-17)23-19(27-18)24-7-1-2-8-24/h3-6,11-12,15H,1-2,7-10H2,(H,21,26)
• InChIKey: JIHBJZQUQWTNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1141543
• LogD (pH = 7.4): 2.114437
• Log P: 2.114441
• 摩尔折射率: 105.4097 cm^3
• 极化性: 39.517673 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3