5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 561005
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-5-7-18(8-6-14)27-10-9-24(4)20(26)19-12-17(21-22-19)13-25-16(3)11-15(2)23-25/h5-8,11-12H,9-10,13H2,1-4H3,(H,21,22)
• InChIKey: PJJWHVFNEDITAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5192194
• LogD (pH = 7.4): 2.5142746
• Log P: 2.5220094
• 摩尔折射率: 116.9733 cm^3
• 极化性: 39.233086 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.91
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7