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

• ChemBase编号: 456608
• 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)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O/c1-15(2)14-23-19-7-5-4-6-17(19)13-22(18-8-9-18)12-16-10-20-21(3)11-16/h4-7,10-11,18H,1,8-9,12-14H2,2-3H3
• InChIKey: JPUNWATXCPZHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)cyclopropanamine
• IUPAC传统名: N-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{2-[(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): 1.5761405
• LogD (pH = 7.4): 3.1069357
• Log P: 3.3494802
• 摩尔折射率: 105.2358 cm^3
• 极化性: 36.307384 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