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

• ChemBase编号: 719052
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-4-18-15(2)23-25(16(18)3)13-10-22-20(26)19(24-11-5-6-12-24)17-8-7-9-21-14-17/h7-9,14,19H,4-6,10-13H2,1-3H3,(H,22,26)
• InChIKey: OQSWRWSMPGQFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.006877443
• LogD (pH = 7.4): 1.5087786
• Log P: 1.7279432
• 摩尔折射率: 114.9094 cm^3
• 极化性: 39.69316 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7