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

• ChemBase编号: 445613
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C25H35N5O/c31-25(24-22-11-4-12-23(22)27-28-24)30(16-19-7-5-13-26-15-19)18-20-8-6-14-29(17-20)21-9-2-1-3-10-21/h5,7,13,15,20-21H,1-4,6,8-12,14,16-18H2,(H,27,28)
• InChIKey: KZBOBIXDIQYDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9221735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.050300747
• LogD (pH = 7.4): 1.0811073
• Log P: 3.5680866
• 摩尔折射率: 124.7981 cm^3
• 极化性: 47.319176 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: 3.04
• LOG S: -4.75
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6