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

• ChemBase编号: 377333
• 分子式: C17H30N4
• 平均质量: 290.4469
• 单一同位素质量: 290.24704698
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCN1C(C)CCCC1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCN1CCCCC1C)C)C
• InChI: InChI=1S/C17H30N4/c1-5-9-21-14-17(16(3)18-21)13-19(4)11-12-20-10-7-6-8-15(20)2/h5,14-15H,1,6-13H2,2-4H3
• InChIKey: LBGQTCSVEPUDCD-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-(2-methylpiperidin-1-yl)ethyl]amine
• IUPAC传统名: methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[2-(2-methylpiperidin-1-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methylpiperidin-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9719215
• LogD (pH = 7.4): 0.3404884
• Log P: 2.4907084
• 摩尔折射率: 101.8382 cm^3
• 极化性: 34.940746 Å^3
• 极化表面积: 24.3 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: 3.12
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7