N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 478368
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(cc(n1)C)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H21N3O2/c1-13-10-17(22(3)21-13)12-20-19(23)14(2)24-18-9-8-15-6-4-5-7-16(15)11-18/h4-11,14H,12H2,1-3H3,(H,20,23)
• InChIKey: QBHSQXMOPHCOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 13.389194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4713888
• LogD (pH = 7.4): 2.4722257
• Log P: 2.4722369
• 摩尔折射率: 104.2538 cm^3
• 极化性: 37.012398 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.0
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5