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

• ChemBase编号: 726945
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H25N5O3/c1-14-19-7-11-21(14)8-2-4-17(24)22-9-3-10-23-16(13-22)12-15(20-23)5-6-18(25)26/h7,11-12H,2-6,8-10,13H2,1H3,(H,25,26)
• InChIKey: LCHHCVOAGBLGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(2-methylimidazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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: 3.9412942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5359901
• LogD (pH = 7.4): -1.8617461
• Log P: -1.5540521
• 摩尔折射率: 107.2795 cm^3
• 极化性: 36.611126 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.66
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7