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

• ChemBase编号: 431158
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-23-10-14(7-17(23)25)9-22(4)18(26)16-8-15(19-20-16)11-24-13(3)6-12(2)21-24/h6,8,14H,5,7,9-11H2,1-4H3,(H,19,20)
• InChIKey: KGYRJSUTPMHJSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14894697
• LogD (pH = 7.4): -0.15373798
• Log P: -0.14615892
• 摩尔折射率: 111.3233 cm^3
• 极化性: 36.924755 Å^3
• 极化表面积: 87.12 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: 1
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5