3-[5-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 612904
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H20ClN5O3/c1-10-14(17)15(19-20(10)2)16(25)21-6-3-7-22-12(9-21)8-11(18-22)4-5-13(23)24/h8H,3-7,9H2,1-2H3,(H,23,24)
• InChIKey: ACPRGKFSFUHMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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: 3.7876875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9134008
• LogD (pH = 7.4): -2.4646664
• Log P: 0.80555665
• 摩尔折射率: 115.1904 cm^3
• 极化性: 34.648106 Å^3
• 极化表面积: 93.25 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: -0.35
• LOG S: -2.88
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4