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

• ChemBase编号: 578699
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-11-15(2)24(22-14)13-16-12-18(21-20-16)19(25)23(3)9-10-26-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: CHVBZDLYHFJPGV-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-phenoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(2-phenoxyethyl)-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): 2.0057979
• LogD (pH = 7.4): 2.000853
• Log P: 2.008588
• 摩尔折射率: 111.9321 cm^3
• 极化性: 37.471607 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: 2.02
• LOG S: -5.37
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7