N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 416464
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(C(=O)NCC2(N(C)C)CCCCC2)c[nH]nc1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C13H22N4O/c1-17(2)13(6-4-3-5-7-13)10-14-12(18)11-8-15-16-9-11/h8-9H,3-7,10H2,1-2H3,(H,14,18)(H,15,16)
• InChIKey: AAMHKHXRJYCHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.888533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2835693
• LogD (pH = 7.4): -0.9842149
• Log P: 0.20049159
• 摩尔折射率: 72.6434 cm^3
• 极化性: 27.350275 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.08
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4