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

• ChemBase编号: 558906
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1Oc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H21N3O4/c23-18(24)7-6-14-11-15-12-21(8-3-9-22(15)20-14)19(25)17-10-13-4-1-2-5-16(13)26-17/h1-2,4-5,11,17H,3,6-10,12H2,(H,23,24)
• InChIKey: KERWUCHPEYPVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1-benzofuran-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): -0.4663829
• LogD (pH = 7.4): -2.0907388
• Log P: 1.1028142
• 摩尔折射率: 105.051 cm^3
• 极化性: 36.124565 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: 0.7
• LOG S: -2.39
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4