3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 784015
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H35N5O2/c1-2-26-12-4-5-17(26)15-23-20(28)9-8-16-10-13-27(14-11-16)22(29)21-18-6-3-7-19(18)24-25-21/h16-17H,2-15H2,1H3,(H,23,28)(H,24,25)
• InChIKey: MNIJDDNFRLHJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.938999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4165452
• LogD (pH = 7.4): 0.24338374
• Log P: 1.697083
• 摩尔折射率: 115.4137 cm^3
• 极化性: 43.531376 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.61
• LOG S: -4.24
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6