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

• ChemBase编号: 735940
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(C(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)C)nc(cc1C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H25N5O3/c1-12-9-13(2)23(19-12)14(3)18(26)21-7-4-8-22-16(11-21)10-15(20-22)5-6-17(24)25/h9-10,14H,4-8,11H2,1-3H3,(H,24,25)
• InChIKey: ZZLUWLQERQSQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[2-(3,5-dimethyl-1H-pyrazol-1-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: 4.0194674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2353383
• LogD (pH = 7.4): -2.8573768
• Log P: -0.068018906
• 摩尔折射率: 118.6714 cm^3
• 极化性: 36.52638 Å^3
• 极化表面积: 93.25 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: 0.68
• LOG S: -2.4
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5