[(3,7-dimethyl-1H-indol-2-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 792245
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1([nH]c2c(c1C)cccc2C)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4/c1-12-7-6-8-16-13(2)18(20-19(12)16)11-23(5)10-9-17-14(3)21-22-15(17)4/h6-8,20H,9-11H2,1-5H3,(H,21,22)
• InChIKey: DBBMDZPCYXFWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,7-dimethyl-1H-indol-2-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(3,7-dimethyl-1H-indol-2-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(3,7-dimethyl-1H-indol-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.216516
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.34781906
• LogD (pH = 7.4): 1.8785262
• Log P: 3.6084983
• 摩尔折射率: 98.4433 cm^3
• 极化性: 37.86087 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.95
• LOG S: -3.83
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5