{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase编号: 717020
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(c(c(c2c1cccc2)CNCc1[nH]nc(c1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C19H26N4/c1-13(2)12-23-15(4)18(17-7-5-6-8-19(17)23)11-20-10-16-9-14(3)21-22-16/h5-9,13,20H,10-12H2,1-4H3,(H,21,22)
• InChIKey: CWBJSTUEMJOXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[(3-methyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: {[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}[(5-methyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-(1-isobutyl-2-methyl-1H-indol-3-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.613847
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.70103854
• LogD (pH = 7.4): 2.4164577
• Log P: 3.3779256
• 摩尔折射率: 96.9521 cm^3
• 极化性: 38.016663 Å^3
• 极化表面积: 45.64 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: 2
• Log P: 3.4
• LOG S: -3.36
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6