N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 671567
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(C2CNCC2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)C1CCNC1)C
• InChI: InChI=1S/C20H28N4O/c1-4-24-15(3)19(14(2)23-24)9-11-22-20(25)17-7-5-6-16(12-17)18-8-10-21-13-18/h5-7,12,18,21H,4,8-11,13H2,1-3H3,(H,22,25)
• InChIKey: XFOZTULRGSVJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.008137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3263713
• LogD (pH = 7.4): -1.124644
• Log P: 1.9147459
• 摩尔折射率: 113.5369 cm^3
• 极化性: 38.45415 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6