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

• ChemBase编号: 456593
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C22H37N5O2/c1-4-25-12-6-7-19(25)16-23-21(28)9-8-18-10-13-26(14-11-18)22(29)20-15-17(3)24-27(20)5-2/h15,18-19H,4-14,16H2,1-3H3,(H,23,28)
• InChIKey: GKUKHOIFPYYZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.679265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.042428
• LogD (pH = 7.4): -0.38239178
• Log P: 1.0713089
• 摩尔折射率: 127.3066 cm^3
• 极化性: 44.249046 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6