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

• ChemBase编号: 795196
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1c(c(OC)ccc1)OC)C(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(C)C)Cc1cccc(c1OC)OC)C
• InChI: InChI=1S/C20H29N3O2/c1-7-11-23-14-18(16(4)21-23)13-22(15(2)3)12-17-9-8-10-19(24-5)20(17)25-6/h7-10,14-15H,1,11-13H2,2-6H3
• InChIKey: BJUOQUAPUHQRGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.275044
• LogD (pH = 7.4): 2.9585097
• Log P: 3.3876362
• 摩尔折射率: 113.9647 cm^3
• 极化性: 39.544857 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.56
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9