3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide

• ChemBase编号: 400955
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(CC(n1nc(c(c1C)C(=O)C)C)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O2/c1-11(24-13(3)18(14(4)25)12(2)21-24)7-17(26)20-9-15-8-16-10-19-5-6-23(16)22-15/h8,11,19H,5-7,9-10H2,1-4H3,(H,20,26)
• InChIKey: QTYNIMHGLNVCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}butanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.967374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7169073
• LogD (pH = 7.4): -1.0479982
• Log P: -0.6213805
• 摩尔折射率: 121.1774 cm^3
• 极化性: 37.48695 Å^3
• 极化表面积: 93.84 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: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.47
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6