N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine

• ChemBase编号: 694219
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CC1)Cc1ccc(cc1)OCC)C
• InChI: InChI=1S/C20H27N3O/c1-4-12-23-15-18(16(3)21-23)14-22(19-8-9-19)13-17-6-10-20(11-7-17)24-5-2/h4,6-7,10-11,15,19H,1,5,8-9,12-14H2,2-3H3
• InChIKey: IWVJIIFTRVVPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}cyclopropanamine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(4-ethoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2230144
• LogD (pH = 7.4): 2.9732773
• Log P: 3.594297
• 摩尔折射率: 110.2939 cm^3
• 极化性: 38.15185 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9