3-{5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 591070
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(Cc1sc(nc1CC)C)C2
• Canonical SMILES: CCc1nc(sc1CN1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C17H24N4O2S/c1-3-15-16(24-12(2)18-15)11-20-7-4-8-21-14(10-20)9-13(19-21)5-6-17(22)23/h9H,3-8,10-11H2,1-2H3,(H,22,23)
• InChIKey: YZTMIGVFRNQLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-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: 3.7883246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1236763
• LogD (pH = 7.4): -1.3089206
• Log P: -1.126146
• 摩尔折射率: 105.027 cm^3
• 极化性: 35.860577 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.7
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6