N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 713448
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-12-5-7-16(8-6-12)17-10-18(22-21-17)19(25)20-11-15(4)24-14(3)9-13(2)23-24/h5-10,15H,11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: DMRKSLIDFCQXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.438723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7924728
• LogD (pH = 7.4): 2.791439
• Log P: 2.7953317
• 摩尔折射率: 110.5558 cm^3
• 极化性: 38.14141 Å^3
• 极化表面积: 75.6 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: 2.32
• LOG S: -3.64
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5