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

• ChemBase编号: 643603
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccccn1)CC(C)C)C
• InChI: InChI=1S/C18H26N4/c1-5-10-22-13-17(16(4)20-22)12-21(11-15(2)3)14-18-8-6-7-9-19-18/h5-9,13,15H,1,10-12,14H2,2-4H3
• InChIKey: BHWBDNBMTPKFAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1185744
• LogD (pH = 7.4): 2.7236967
• Log P: 3.0376985
• 摩尔折射率: 102.936 cm^3
• 极化性: 35.472507 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.47
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8