N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 849783
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN(CC2OCCC2)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1cc(nn1C)C)CC1CCCO1
• InChI: InChI=1S/C20H28N4O2/c1-4-24(14-18-9-6-10-26-18)13-16-7-5-8-17(12-16)20(25)21-19-11-15(2)22-23(19)3/h5,7-8,11-12,18H,4,6,9-10,13-14H2,1-3H3,(H,21,25)
• InChIKey: QITXFANAWATTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-3-{[ethyl(oxolan-2-ylmethyl)amino]methyl}benzamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-3-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.959249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23548728
• LogD (pH = 7.4): 1.5390222
• Log P: 2.4304457
• 摩尔折射率: 115.8857 cm^3
• 极化性: 39.48574 Å^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92