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

• ChemBase编号: 845303
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1nnc(cc1)c1ccccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(27)10-7-16-13-17-14-24(11-4-12-25(17)23-16)19-9-8-18(21-22-19)15-5-2-1-3-6-15/h1-3,5-6,8-9,13H,4,7,10-12,14H2,(H,26,27)
• InChIKey: KYFONRBKEZSSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-phenylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(6-phenylpyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(6-phenyl-3-pyridazinyl)-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: 4.1136847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7234891
• LogD (pH = 7.4): -0.8311646
• Log P: 1.8304158
• 摩尔折射率: 115.0454 cm^3
• 极化性: 39.61764 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5