1-(methoxymethyl)-N-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropan-1-amine

• ChemBase编号: 657463
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C1(N(Cc2c(Cn3nccc3)cccc2)C)(CC1)COC
• Canonical SMILES: COCC1(CC1)N(Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C17H23N3O/c1-19(17(8-9-17)14-21-2)12-15-6-3-4-7-16(15)13-20-11-5-10-18-20/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: HLMXPUCRSMYPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}cyclopropan-1-amine
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}cyclopropan-1-amine
• 别名: 1-(methoxymethyl)-N-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6112431
• LogD (pH = 7.4): 1.0962572
• Log P: 2.4093335
• 摩尔折射率: 96.261 cm^3
• 极化性: 32.87375 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7