N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 717950
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1(c(c(cn1)C)NC(=O)CN1C(=O)CCC1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CN1CCCC1=O
• InChI: InChI=1S/C15H22N4O2/c1-10-8-16-19(11(2)12-5-6-12)15(10)17-13(20)9-18-7-3-4-14(18)21/h8,11-12H,3-7,9H2,1-2H3,(H,17,20)
• InChIKey: CSCPKRHZTHGILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.671757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.784016
• LogD (pH = 7.4): 0.78407574
• Log P: 0.78407675
• 摩尔折射率: 91.0752 cm^3
• 极化性: 30.063225 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5