N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 321322
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(21-10-12-24-25-21)27(15-18-6-4-11-23-14-18)17-19-7-5-13-26(16-19)20-8-2-1-3-9-20/h4,6,10-12,14,19-20H,1-3,5,7-9,13,15-17H2,(H,24,25)
• InChIKey: RCZLTIUVLXVASZ-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-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.463082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72159684
• LogD (pH = 7.4): 0.30777338
• Log P: 2.347533
• 摩尔折射率: 111.8854 cm^3
• 极化性: 42.6803 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: 1.51
• LOG S: -1.97
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6