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

• ChemBase编号: 438065
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(n3cnnc3)ncc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H19N7O3/c26-17(27)3-2-14-9-15-10-23(6-1-7-25(15)22-14)18(28)13-4-5-19-16(8-13)24-11-20-21-12-24/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,26,27)
• InChIKey: OTKBKWCNJPONPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-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: 3.9042776
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.250577
• LogD (pH = 7.4): -3.8523543
• Log P: -0.7907626
• 摩尔折射率: 123.0257 cm^3
• 极化性: 36.99008 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: -2.17
• LOG S: -1.44
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5