3-{5-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 731524
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(C(=O)N1CCCC1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(C(=O)N1CCCC1)C
• InChI: InChI=1S/C17H26N4O3/c1-13(17(24)19-7-2-3-8-19)20-9-4-10-21-15(12-20)11-14(18-21)5-6-16(22)23/h11,13H,2-10,12H2,1H3,(H,22,23)
• InChIKey: MHYVDBQWYYYQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-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: 3.7933083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3883018
• LogD (pH = 7.4): -2.878324
• Log P: -2.392598
• 摩尔折射率: 101.4979 cm^3
• 极化性: 34.66439 Å^3
• 极化表面积: 78.67 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: 0.28
• LOG S: -3.19
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5