{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 600742
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)Cc1cnccn1
• InChI: InChI=1S/C23H29N5/c1-27(17-22-14-24-12-13-25-22)15-21-16-28(2)26-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-14,16,18H,3-7,15,17H2,1-2H3
• InChIKey: AXKXIMQYDPCQLB-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)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(2-pyrazinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6843097
• LogD (pH = 7.4): 3.7902634
• Log P: 3.8611677
• 摩尔折射率: 124.2365 cm^3
• 极化性: 44.989693 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.82
• LOG S: -4.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6