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

• ChemBase编号: 577370
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]nc(c1)CN(CCOc1c(c(ccc1)C)C)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C18H25N3O/c1-13-5-4-6-18(14(13)2)22-10-9-21(3)12-16-11-17(20-19-16)15-7-8-15/h4-6,11,15H,7-10,12H2,1-3H3,(H,19,20)
• InChIKey: PBUOQLHCYKJVCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.073477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9571261
• LogD (pH = 7.4): 3.4067745
• Log P: 3.5945215
• 摩尔折射率: 90.7436 cm^3
• 极化性: 34.550358 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.78
• LOG S: -3.6
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7