N-(cyclopropylmethyl)-3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 351397
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)CC1CC1
• InChI: InChI=1S/C17H21N3O3/c1-23-9-8-20(11-12-6-7-12)17(22)15-10-14(18-19-15)13-4-2-3-5-16(13)21/h2-5,10,12,21H,6-9,11H2,1H3,(H,18,19)
• InChIKey: IRRQYYBEEYGUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(2-hydroxyphenyl)-N-(2-methoxyethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-3-(2-hydroxyphenyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.802873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.958313
• LogD (pH = 7.4): 1.9418575
• Log P: 1.9585354
• 摩尔折射率: 88.2253 cm^3
• 极化性: 34.385815 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.11
• LOG S: -2.32
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7