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

• ChemBase编号: 322439
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3cnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H20N6O3/c26-18(27)7-4-15-10-17-11-23(8-1-9-25(17)22-15)19(28)14-2-5-16(6-3-14)24-12-20-21-13-24/h2-3,5-6,10,12-13H,1,4,7-9,11H2,(H,26,27)
• InChIKey: PFTGHFOTKZPRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(1,2,4-triazol-4-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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: 3.950698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5740143
• LogD (pH = 7.4): -3.2001557
• Log P: -0.009046917
• 摩尔折射率: 124.8691 cm^3
• 极化性: 38.48443 Å^3
• 极化表面积: 106.14 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.51
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5