3-cyclopropyl-N-(5-methyl-2-pentanamidophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 527641
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)c(n[nH]c1)C1CC1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1c[nH]nc1C1CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-3-4-5-17(24)21-15-9-6-12(2)10-16(15)22-19(25)14-11-20-23-18(14)13-7-8-13/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: PZZLKGNWEWRGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.340656
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6211212
• LogD (pH = 7.4): 3.6163712
• Log P: 3.621286
• 摩尔折射率: 101.0027 cm^3
• 极化性: 36.64127 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7