N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 588324
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1c2c(CCC1)cccc2)Cc1cnccc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C24H28N4/c1-3-14-28-18-22(19(2)26-28)17-27(16-20-8-7-13-25-15-20)24-12-6-10-21-9-4-5-11-23(21)24/h3-5,7-9,11,13,15,18,24H,1,6,10,12,14,16-17H2,2H3
• InChIKey: KOGCQTAGXBORSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0306218
• LogD (pH = 7.4): 3.7851882
• Log P: 4.4251895
• 摩尔折射率: 126.5084 cm^3
• 极化性: 44.278862 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.02
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7