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

• ChemBase编号: 725863
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1Oc3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H23N3O4/c24-19(25)9-7-15-12-16-13-22(10-3-11-23(16)21-15)20(26)18-8-6-14-4-1-2-5-17(14)27-18/h1-2,4-5,12,18H,3,6-11,13H2,(H,24,25)
• InChIKey: OCMRXBUCUWDHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3,4-dihydro-2H-chromen-2-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: 3.9414575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02181432
• LogD (pH = 7.4): -1.6461701
• Log P: 1.5473828
• 摩尔折射率: 109.652 cm^3
• 极化性: 37.958378 Å^3
• 极化表面积: 84.66 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: 1.36
• LOG S: -3.06
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4