N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 490430
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H21N5O/c1-11-4-6-14(7-5-11)16-10-17(23-22-16)18(24)19-12(2)8-15-9-13(3)20-21-15/h4-7,9-10,12H,8H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: FBGZIKFERIIUFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4365225
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3734121
• LogD (pH = 7.4): 2.3709137
• Log P: 2.3748076
• 摩尔折射率: 95.4566 cm^3
• 极化性: 36.37683 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.72
• LOG S: -3.03
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5