5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 408621
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C19H30N6O/c1-14-10-15(2)25(23-14)12-16-11-17(22-21-16)18(26)20-13-19(24(3)4)8-6-5-7-9-19/h10-11H,5-9,12-13H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: HLQDJQZCQLIKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.2212305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4809909
• LogD (pH = 7.4): -0.17997774
• Log P: 0.5673111
• 摩尔折射率: 115.4061 cm^3
• 极化性: 39.041954 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.82
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5