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

• ChemBase编号: 582769
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1n(ccc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1cccn1C
• InChI: InChI=1S/C18H24N4O3/c1-20-9-2-4-15(20)6-7-17(23)21-10-3-11-22-16(13-21)12-14(19-22)5-8-18(24)25/h2,4,9,12H,3,5-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: NBPOJMIDSLIAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(1-methylpyrrol-2-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-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: 3.9414623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8885676
• LogD (pH = 7.4): -2.512924
• Log P: 0.6806281
• 摩尔折射率: 105.0439 cm^3
• 极化性: 35.635708 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.13
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 6