3-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 651725
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc2c(s1)CCCC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4O2S/c23-18(24)7-6-13-10-14-11-21(8-3-9-22(14)20-13)12-17-19-15-4-1-2-5-16(15)25-17/h10H,1-9,11-12H2,(H,23,24)
• InChIKey: IZRYXDUHCDCNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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: 3.7313087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43811357
• LogD (pH = 7.4): -1.1726618
• Log P: -0.42196354
• 摩尔折射率: 107.9073 cm^3
• 极化性: 36.97864 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.08
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5