[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine

• ChemBase编号: 629362
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(c(n(nc1C)CC)C)CNC(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CC(NCc1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C18H27N3O/c1-6-21-15(4)18(14(3)20-21)12-19-13(2)10-16-8-7-9-17(11-16)22-5/h7-9,11,13,19H,6,10,12H2,1-5H3
• InChIKey: BFHLLGVAAFTPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][1-(3-methoxyphenyl)propan-2-yl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24129617
• LogD (pH = 7.4): 0.91634107
• Log P: 2.9192321
• 摩尔折射率: 102.9488 cm^3
• 极化性: 35.19678 Å^3
• 极化表面积: 39.08 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: 2.92
• LOG S: -2.88
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7