N-[(2-methoxyphenyl)methyl]-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 466985
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1)CCC)C)CN(C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: CCCn1ncc(c1C)CN(C1CC1)Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O/c1-4-11-22-15(2)17(12-20-22)14-21(18-9-10-18)13-16-7-5-6-8-19(16)23-3/h5-8,12,18H,4,9-11,13-14H2,1-3H3
• InChIKey: HPIOPXBRCFEGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(2-methoxybenzyl)-N-[(5-methyl-1-propyl-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): 1.5879754
• LogD (pH = 7.4): 3.1676152
• Log P: 3.4537606
• 摩尔折射率: 106.2134 cm^3
• 极化性: 36.464687 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: 3.41
• LOG S: -3.39
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8