[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](1H-indol-3-ylmethyl)(2-methoxyethyl)amine

• ChemBase编号: 418600
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c[nH]c2c1cccc2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O/c1-5-24-16(3)19(15(2)22-24)14-23(10-11-25-4)13-17-12-21-20-9-7-6-8-18(17)20/h6-9,12,21H,5,10-11,13-14H2,1-4H3
• InChIKey: JZNZNTARIUNNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](1H-indol-3-ylmethyl)(2-methoxyethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](1H-indol-3-ylmethyl)(2-methoxyethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(1H-indol-3-ylmethyl)-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 15.972959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18576352
• LogD (pH = 7.4): 1.9600552
• Log P: 2.8065016
• 摩尔折射率: 114.7365 cm^3
• 极化性: 40.515205 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 8