N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 366739
• 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)cn(nc1)C(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cnn(c1)C(C)C)C1CC1
• InChI: InChI=1S/C17H21N3O2/c1-12(2)20-11-14(9-18-20)17(22)19(15-6-7-15)10-13-4-3-5-16(21)8-13/h3-5,8-9,11-12,15,21H,6-7,10H2,1-2H3
• InChIKey: DPXRYCALBZOUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.358889
• LogD (pH = 7.4): 2.354799
• Log P: 2.3589537
• 摩尔折射率: 96.8053 cm^3
• 极化性: 32.254456 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.09
• LOG S: -1.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5