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

• ChemBase编号: 752917
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(n1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-4-2-5-15(18-13)11-20-8-3-9-21-16(12-20)10-14(19-21)6-7-17(22)23/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: ISSSUVFAMJRMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(6-methylpyridin-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-[(6-methylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(6-methyl-2-pyridinyl)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: 3.5576148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8070097
• LogD (pH = 7.4): -2.1899257
• Log P: -1.8168502
• 摩尔折射率: 98.2878 cm^3
• 极化性: 33.55818 Å^3
• 极化表面积: 71.25 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: 0.13
• LOG S: -2.37
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5