[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({4-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine

• ChemBase编号: 478474
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1ccc(C(N(C)C)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(N(C)C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4/c1-14-19(15(2)21-20-14)11-12-23(6)13-17-7-9-18(10-8-17)16(3)22(4)5/h7-10,16H,11-13H2,1-6H3,(H,20,21)
• InChIKey: VGLFQGKYPJKYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({4-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({4-[1-(dimethylamino)ethyl]phenyl}methyl)methylamine
• 别名: 1-(4-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6148973
• LogD (pH = 7.4): -0.61749154
• Log P: 2.920864
• 摩尔折射率: 100.3584 cm^3
• 极化性: 37.993347 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.23
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7