3-{5-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 688910
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c25-20(26)8-7-16-11-17-13-23(9-4-10-24(17)21-16)14-18-12-19(22-27-18)15-5-2-1-3-6-15/h11-12,15H,1-10,13-14H2,(H,25,26)
• InChIKey: SRNGECWYLPLCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(3-cyclohexyl-5-isoxazolyl)methyl]-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: 3.6830401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20409249
• LogD (pH = 7.4): -0.7968868
• Log P: -0.1985537
• 摩尔折射率: 113.4886 cm^3
• 极化性: 38.93985 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6