5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 441503
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O2/c1-12-9-13(2)23(21-12)11-14-10-15(20-19-14)17(25)18-6-4-8-22-7-3-5-16(22)24/h9-10H,3-8,11H2,1-2H3,(H,18,25)(H,19,20)
• InChIKey: CIDHLTSCUYSWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.253699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3300706
• LogD (pH = 7.4): -0.3821079
• Log P: -0.32663617
• 摩尔折射率: 106.5342 cm^3
• 极化性: 35.092453 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 0.39
• LOG S: -4.35
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7