[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine

• ChemBase编号: 635113
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cc2n(ccc2cc1)C)C)C
• Canonical SMILES: CN(Cc1ccc2c(c1)n(C)cc2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4/c1-14-18(15(2)21-20-14)6-5-10-22(3)13-16-7-8-17-9-11-23(4)19(17)12-16/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,20,21)
• InChIKey: KJVWWIRJEUMNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(1-methyl-1H-indol-6-yl)methyl]amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)[(1-methylindol-6-yl)methyl]amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.050422166
• LogD (pH = 7.4): 1.2598625
• Log P: 3.329899
• 摩尔折射率: 97.9811 cm^3
• 极化性: 37.93743 Å^3
• 极化表面积: 36.85 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: 1
• Log P: 3.99
• LOG S: -3.86
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 6