3-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 529058
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O3S/c22-14(23)3-2-11-8-12-9-19(4-1-5-21(12)18-11)15(24)13-10-20-6-7-25-16(20)17-13/h6-8,10H,1-5,9H2,(H,22,23)
• InChIKey: GGNQKJQHEJXXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8164914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2990106
• LogD (pH = 7.4): -2.8638737
• Log P: 0.3940955
• 摩尔折射率: 113.7869 cm^3
• 极化性: 34.038654 Å^3
• 极化表面积: 92.73 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: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.21
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4