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

• ChemBase编号: 583882
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-8-16(2)10-17(9-15)13-28-14-20(25)23-6-3-7-24-19(12-23)11-18(22-24)4-5-21(26)27/h8-11H,3-7,12-14H2,1-2H3,(H,26,27)
• InChIKey: NWRVWVQDSVEANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-(5-{[(3,5-dimethylbenzyl)thio]acetyl}-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: 3.9414587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0259823
• LogD (pH = 7.4): -0.598374
• Log P: 2.5951784
• 摩尔折射率: 123.2584 cm^3
• 极化性: 42.735207 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7