N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 830120
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H33N5O/c30-24(23-21-8-3-9-22(21)26-27-23)29(17-19-5-4-12-25-15-19)16-18-10-13-28(14-11-18)20-6-1-2-7-20/h4-5,12,15,18,20H,1-3,6-11,13-14,16-17H2,(H,26,27)
• InChIKey: BZZRKZDXFYRFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44486842
• LogD (pH = 7.4): 0.58037317
• Log P: 3.0819612
• 摩尔折射率: 120.2959 cm^3
• 极化性: 45.477287 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.45
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6