[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl][(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 574226
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: n1(c(c(cn1)C(NCc1oc(cc1)C)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O/c1-13-9-10-17(22-13)11-19-14(2)18-12-20-21(15(18)3)16-7-5-4-6-8-16/h4-10,12,14,19H,11H2,1-3H3
• InChIKey: IVCSBGAMIFDKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl][(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl][(5-methylfuran-2-yl)methyl]amine
• 别名: N-[(5-methyl-2-furyl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2359415
• LogD (pH = 7.4): 2.86321
• Log P: 3.2178307
• 摩尔折射率: 89.3894 cm^3
• 极化性: 34.45831 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.43
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 5