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

• ChemBase编号: 711448
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C26H35N5O2/c32-24(27-21-13-14-30(18-21)17-20-5-2-1-3-6-20)10-9-19-11-15-31(16-12-19)26(33)25-22-7-4-8-23(22)28-29-25/h1-3,5-6,19,21H,4,7-18H2,(H,27,32)(H,28,29)
• InChIKey: WORYKARJQBKPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9354315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15430233
• LogD (pH = 7.4): 1.6183277
• Log P: 2.5473855
• 摩尔折射率: 130.6331 cm^3
• 极化性: 49.429264 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: 2.2
• LOG S: -5.49
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7