N-cyclopropyl-3-ethyl-N-[(3-hydroxyphenyl)methyl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 791954
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(O)ccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H21N3O2/c1-3-15-11(2)16(19-18-15)17(22)20(13-7-8-13)10-12-5-4-6-14(21)9-12/h4-6,9,13,21H,3,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: ZUDVRUVGPDMPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethyl-N-[(3-hydroxyphenyl)methyl]-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-ethyl-N-[(3-hydroxyphenyl)methyl]-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-ethyl-N-(3-hydroxybenzyl)-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.412234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7270582
• LogD (pH = 7.4): 2.7230449
• Log P: 2.7272232
• 摩尔折射率: 86.559 cm^3
• 极化性: 32.180534 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.19
• LOG S: -1.82
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5