3-cyclohexyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 387694
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H28N6O/c27-19(17-13-24-25-18(17)16-7-2-1-3-8-16)23-12-15-6-4-11-26(14-15)20-21-9-5-10-22-20/h5,9-10,13,15-16H,1-4,6-8,11-12,14H2,(H,23,27)(H,24,25)
• InChIKey: QVWGLEIYASDDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.339656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7696245
• LogD (pH = 7.4): 2.7714534
• Log P: 2.7719781
• 摩尔折射率: 106.7933 cm^3
• 极化性: 39.492126 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.86
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5