methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 817637
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nc(sc3cc1)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C17H17N5O3S/c1-25-16(24)13-8-11-9-21(5-2-6-22(11)20-13)15(23)10-3-4-14-12(7-10)19-17(18)26-14/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19)
• InChIKey: GQXWLWQZZROFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.231674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4112282
• LogD (pH = 7.4): 1.4168129
• Log P: 1.4168847
• 摩尔折射率: 108.1174 cm^3
• 极化性: 37.110332 Å^3
• 极化表面积: 103.34 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3