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

• ChemBase编号: 404927
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(noc1C1CCCC1)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H25N5O3/c24-17(25)7-6-14-10-15-11-22(8-3-9-23(15)20-14)12-16-19-18(26-21-16)13-4-1-2-5-13/h10,13H,1-9,11-12H2,(H,24,25)
• InChIKey: JDGOORQTKMNLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

理论计算性质

JChem

• 极化性: 36.267494 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.615699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15310347
• LogD (pH = 7.4): -1.5632207
• Log P: 0.31419465
• 摩尔折射率: 107.5441 cm^3

Provided by Chembridge

• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.77