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

• ChemBase编号: 430751
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C21H35N5O2/c1-4-25-11-5-6-18(25)15-22-20(27)8-7-17-9-12-26(13-10-17)21(28)19-14-16(2)24(3)23-19/h14,17-18H,4-13,15H2,1-3H3,(H,22,27)
• InChIKey: XYXHMPQTBWEFCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.865087
• LogD (pH = 7.4): -0.205158
• Log P: 1.2485412
• 摩尔折射率: 122.8667 cm^3
• 极化性: 42.414463 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.632546

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6