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

• ChemBase编号: 466618
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)21-20-12)8-9-19-18(24)17-10-14(22-23-17)11-25-15-6-4-3-5-7-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: MDTIMIAYTZDHBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8691525
• LogD (pH = 7.4): 1.8645028
• Log P: 1.8726493
• 摩尔折射率: 97.098 cm^3
• 极化性: 35.709328 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7