{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[(1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 828812
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(c(c(c2c1cccc2)CNCc1cn(nc1)CCC)C)CC(C)C
• Canonical SMILES: CCCn1ncc(c1)CNCc1c2ccccc2n(c1C)CC(C)C
• InChI: InChI=1S/C21H30N4/c1-5-10-24-15-18(12-23-24)11-22-13-20-17(4)25(14-16(2)3)21-9-7-6-8-19(20)21/h6-9,12,15-16,22H,5,10-11,13-14H2,1-4H3
• InChIKey: JSRYHDDMXJUASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[(1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}[(1-propylpyrazol-4-yl)methyl]amine
• 别名: 1-(1-isobutyl-2-methyl-1H-indol-3-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3789902
• LogD (pH = 7.4): 2.955841
• Log P: 4.3295608
• 摩尔折射率: 116.9717 cm^3
• 极化性: 41.70899 Å^3
• 极化表面积: 34.78 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: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.25
• 极化表面积: 34.78 Å^2
• 可自由旋转的化学键: 8