N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 469399
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5O/c1-4-8-15-12-18(24(3)22-15)19(25)23(2)13-16-11-17(21-20-16)14-9-6-5-7-10-14/h5-7,9-12H,4,8,13H2,1-3H3,(H,20,21)
• InChIKey: REEORXTXAUZRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8770895
• LogD (pH = 7.4): 2.8773053
• Log P: 2.8773081
• 摩尔折射率: 110.4718 cm^3
• 极化性: 38.215233 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6