[(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 862148
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(cc([nH]1)CN(C(c1c(OC)cccc1)C)C)C1CC1
• Canonical SMILES: COc1ccccc1C(N(Cc1[nH]nc(c1)C1CC1)C)C
• InChI: InChI=1S/C17H23N3O/c1-12(15-6-4-5-7-17(15)21-3)20(2)11-14-10-16(19-18-14)13-8-9-13/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: SLYCGGDHHBKDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl][1-(2-methoxyphenyl)ethyl]methylamine
• 别名: N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.449773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4697119
• LogD (pH = 7.4): 2.8710225
• Log P: 3.033371
• 摩尔折射率: 85.6509 cm^3
• 极化性: 32.856163 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5