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

• ChemBase编号: 330617
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c[nH]c2c1cccc2)CN(Cc1cn(nc1)CC)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C19H26N4/c1-4-23-13-16(9-21-23)12-22(11-15(2)3)14-17-10-20-19-8-6-5-7-18(17)19/h5-10,13,15,20H,4,11-12,14H2,1-3H3
• InChIKey: KBRAFNAWOXIEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](1H-indol-3-ylmethyl)(2-methylpropyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](1H-indol-3-ylmethyl)(2-methylpropyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(1H-indol-3-ylmethyl)-2-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 15.972975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5118517
• LogD (pH = 7.4): 2.0474432
• Log P: 3.7668488
• 摩尔折射率: 107.696 cm^3
• 极化性: 38.183136 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.73
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 7