methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine

• ChemBase编号: 817601
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccc2c(c1)CN(C2)C)C
• InChI: InChI=1S/C19H26N4/c1-5-8-23-14-19(15(2)20-23)13-21(3)10-16-6-7-17-11-22(4)12-18(17)9-16/h5-7,9,14H,1,8,10-13H2,2-4H3
• InChIKey: GHAZLMXUUZREBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4719491
• LogD (pH = 7.4): 1.7158104
• Log P: 2.6222198
• 摩尔折射率: 108.9682 cm^3
• 极化性: 37.17279 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.45
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6