5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 618623
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)N1Cc2n(nc(c2)C(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O2S/c23-9-6-18-16(24)14-10-12-11-21(7-3-8-22(12)20-14)17-19-13-4-1-2-5-15(13)25-17/h1-2,4-5,10,23H,3,6-9,11H2,(H,18,24)
• InChIKey: VNILEKDLXPSFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.636166
• LogD (pH = 7.4): 1.6365938
• Log P: 1.6365994
• 摩尔折射率: 107.2159 cm^3
• 极化性: 36.873936 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4