[(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 483844
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: [nH]1c(c(c2c1ccc(c2)CNCc1c(n[nH]c1)c1ccccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N4/c1-3-20-15(2)19-11-16(9-10-21(19)25-20)12-23-13-18-14-24-26-22(18)17-7-5-4-6-8-17/h4-11,14,23,25H,3,12-13H2,1-2H3,(H,24,26)
• InChIKey: YQMAVEDYOKKUHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2-ethyl-3-methyl-1H-indol-5-yl)methyl][(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-(2-ethyl-3-methyl-1H-indol-5-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.477085
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.8743037
• LogD (pH = 7.4): 3.321202
• Log P: 4.9275947
• 摩尔折射率: 108.1716 cm^3
• 极化性: 43.63745 Å^3
• 极化表面积: 56.5 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: 2
• 质子供体: 3
• Log P: 4.03
• LOG S: -4.67
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 5