{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 706726
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)Cc1cccnc1
• InChI: InChI=1S/C24H30N4/c1-27(16-19-7-6-14-25-15-19)17-23-18-28(2)26-24(23)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h6-7,10-15,18,20H,3-5,8-9,16-17H2,1-2H3
• InChIKey: PJZHKGFQIZMNBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5418386
• LogD (pH = 7.4): 4.3049183
• Log P: 4.9973683
• 摩尔折射率: 126.9156 cm^3
• 极化性: 45.921993 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 4.78
• LOG S: -4.82
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6