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

• ChemBase编号: 745697
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(Cn2nccc2)cc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)Cn1cccn1)sc(n2)N(C)C
• InChI: InChI=1S/C19H21N5OS/c1-23(2)19-22-16-11-20-17(25)10-15(18(16)26-19)14-6-4-13(5-7-14)12-24-9-3-8-21-24/h3-9,15H,10-12H2,1-2H3,(H,20,25)
• InChIKey: LWOVOAFITPLKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[4-(1H-pyrazol-1-ylmethyl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-[4-(pyrazol-1-ylmethyl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-(dimethylamino)-8-[4-(1H-pyrazol-1-ylmethyl)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: 13.77433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4613483
• LogD (pH = 7.4): 2.4616735
• Log P: 2.4616778
• 摩尔折射率: 113.8489 cm^3
• 极化性: 38.52691 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4