N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 453940
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C21H30N4O2/c1-4-25(2)21(11-6-5-7-12-21)15-22-20(26)19-14-18(23-24-19)16-9-8-10-17(13-16)27-3/h8-10,13-14H,4-7,11-12,15H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: DUQTXVBLZRXMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.21494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18486325
• LogD (pH = 7.4): 0.916858
• Log P: 2.3710685
• 摩尔折射率: 108.4969 cm^3
• 极化性: 42.665035 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7