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

• ChemBase编号: 827563
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1ncc(c3nc(no3)C)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-20-18(27-22-12)13-3-5-16(19-10-13)23-7-2-8-24-15(11-23)9-14(21-24)4-6-17(25)26/h3,5,9-10H,2,4,6-8,11H2,1H3,(H,25,26)
• InChIKey: TXXDWGUWKUXRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-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: 3.7814102
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.079450354
• LogD (pH = 7.4): -1.4684775
• Log P: 0.6349363
• 摩尔折射率: 120.76 cm^3
• 极化性: 36.779224 Å^3
• 极化表面积: 110.17 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: 0.89
• LOG S: -2.25
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5