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

• ChemBase编号: 600360
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-14-11-15(2)23(20-14)9-3-5-18(25)22-8-4-10-24-17(13-22)12-16(21-24)6-7-19(26)27/h11-12H,3-10,13H2,1-2H3,(H,26,27)
• InChIKey: SFHUXZJTHVKYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(3,5-dimethyl-1H-pyrazol-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-(3,5-dimethylpyrazol-1-yl)butanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(3,5-dimethyl-1H-pyrazol-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: 4.0404553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.279132
• LogD (pH = 7.4): -2.9004743
• Log P: -0.12988338
• 摩尔折射率: 123.6319 cm^3
• 极化性: 38.358883 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: 0.67
• LOG S: -2.5
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7