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

• ChemBase编号: 661986
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O2/c1-18-8-5-16-14(18)11-19-6-2-7-20-13(10-19)9-12(17-20)3-4-15(21)22/h5,8-9H,2-4,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: XJXAJGUHPCKASG-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 3.8436558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0665078
• LogD (pH = 7.4): -2.5721703
• Log P: -2.0311406
• 摩尔折射率: 93.5539 cm^3
• 极化性: 31.29455 Å^3
• 极化表面积: 76.18 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: -0.36
• LOG S: -4.49
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5