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

• ChemBase编号: 619802
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)nonc1C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nonc1C
• InChI: InChI=1S/C14H17N5O4/c1-9-13(17-23-16-9)14(22)18-5-2-6-19-11(8-18)7-10(15-19)3-4-12(20)21/h7H,2-6,8H2,1H3,(H,20,21)
• InChIKey: CDJDCIBEQGGQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methyl-1,2,5-oxadiazole-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-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(4-methyl-1,2,5-oxadiazol-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: 3.6977894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5124853
• LogD (pH = 7.4): -4.014441
• Log P: -0.70569396
• 摩尔折射率: 91.2946 cm^3
• 极化性: 29.342112 Å^3
• 极化表面积: 114.35 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: 7
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.51
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 4