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

• ChemBase编号: 748465
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1c(OCC)cccc1)C2
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-2-27-17-7-4-3-6-16(17)20-19(26)22-10-5-11-23-15(13-22)12-14(21-23)8-9-18(24)25/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: BNRQOPJEUYJMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-ethoxyphenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2-ethoxyphenyl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[(2-ethoxyphenyl)amino]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: 3.9518836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11817341
• LogD (pH = 7.4): -1.7469721
• Log P: 1.4409015
• 摩尔折射率: 112.3776 cm^3
• 极化性: 37.985104 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.67
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6