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

• ChemBase编号: 672547
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(ncc(c1)CNCc1c(nn(c1)CC=C)C)c1cc(OC)ccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O/c1-4-8-23-14-17(15(2)22-23)12-20-10-16-11-21-24(13-16)18-6-5-7-19(9-18)25-3/h4-7,9,11,13-14,20H,1,8,10,12H2,2-3H3
• InChIKey: GHSDHXNLEYSYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-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-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

Provided by Chembridge

• LOG S: -2.42
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08

JChem

• 摩尔折射率: 111.4011 cm^3
• 极化性: 38.58329 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03329097
• LogD (pH = 7.4): 1.7667933
• Log P: 2.474695