N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine

• ChemBase编号: 540001
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15(2)14-23-19-6-4-5-16(9-19)12-22(18-7-8-18)13-17-10-20-21(3)11-17/h4-6,9-11,18H,1,7-8,12-14H2,2-3H3
• InChIKey: LRFMZSKEOWNJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine
• IUPAC传统名: N-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1015022
• LogD (pH = 7.4): 2.8251965
• Log P: 3.3494802
• 摩尔折射率: 105.2358 cm^3
• 极化性: 36.307167 Å^3
• 极化表面积: 30.29 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: 3.31
• LOG S: -3.29
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8