3-(5-{[2-(morpholin-4-yl)-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: 620474
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(ncc(s1)CN1Cc2n(nc(c2)CCC(=O)O)CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O3S/c24-17(25)3-2-14-10-15-12-21(4-1-5-23(15)20-14)13-16-11-19-18(27-16)22-6-8-26-9-7-22/h10-11H,1-9,12-13H2,(H,24,25)
• InChIKey: TTYYLKDVCNOSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(morpholin-4-yl)-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-{[2-(morpholin-4-yl)-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-{[2-(4-morpholinyl)-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: 3.7875545
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4191655
• LogD (pH = 7.4): -1.8551041
• Log P: -1.4254359
• 摩尔折射率: 114.3443 cm^3
• 极化性: 39.0158 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -3.01
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6