3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 786369
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C22H37N5O2/c1-4-19-16(3)21(25-24-19)22(29)27-13-10-17(11-14-27)8-9-20(28)23-15-18-7-6-12-26(18)5-2/h17-18H,4-15H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: LPBRKBUNONUPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.71263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3089527
• LogD (pH = 7.4): 0.3510664
• Log P: 1.804782
• 摩尔折射率: 117.0101 cm^3
• 极化性: 44.2526 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -4.04
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6