dimethyl({4-[3-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}methyl)amine

• ChemBase编号: 481259
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1(nc(c(c1)c1ccc(CN(C)C)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)c1cn(nc1C)C(C)C)C
• InChI: InChI=1S/C16H23N3/c1-12(2)19-11-16(13(3)17-19)15-8-6-14(7-9-15)10-18(4)5/h6-9,11-12H,10H2,1-5H3
• InChIKey: QAHJRENNKAMVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[3-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}methyl)amine
• IUPAC传统名: {[4-(1-isopropyl-3-methylpyrazol-4-yl)phenyl]methyl}dimethylamine
• 别名: 1-[4-(1-isopropyl-3-methyl-1H-pyrazol-4-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.20180658
• LogD (pH = 7.4): 1.4691466
• Log P: 2.8944812
• 摩尔折射率: 92.3992 cm^3
• 极化性: 32.432667 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.82
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4