[2-(azepan-1-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 357978
• 分子式: C19H34N4
• 平均质量: 318.50006
• 单一同位素质量: 318.27834711
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCN1CCCCCC1)C(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(C(C)C)CCN1CCCCCC1
• InChI: InChI=1S/C19H34N4/c1-5-10-23-16-19(18(4)20-23)15-22(17(2)3)14-13-21-11-8-6-7-9-12-21/h5,16-17H,1,6-15H2,2-4H3
• InChIKey: RVKBBRAIKRJNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.35787216
• LogD (pH = 7.4): 0.939888
• Log P: 3.292085
• 摩尔折射率: 111.1878 cm^3
• 极化性: 38.632298 Å^3
• 极化表面积: 24.3 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: 4.13
• LOG S: -4.04
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8