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

• ChemBase编号: 693897
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1CC=CCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C17H23N3O3/c21-16(22)8-7-14-11-15-12-19(9-4-10-20(15)18-14)17(23)13-5-2-1-3-6-13/h1-2,11,13H,3-10,12H2,(H,21,22)
• InChIKey: FFUBDVPZPTZUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(cyclohex-3-ene-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-cyclohexen-1-ylcarbonyl)-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: 3.9414942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4835503
• LogD (pH = 7.4): -2.1079059
• Log P: 1.0856464
• 摩尔折射率: 98.3528 cm^3
• 极化性: 32.965725 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4