N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 836154
• 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)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cnn(c1)Cc1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-3-7-17-10-18(23(2)22-17)19(25)20-11-16-12-21-24(14-16)13-15-8-5-4-6-9-15/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,20,25)
• InChIKey: RGRBIPVBHMFVHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.310987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5485442
• LogD (pH = 7.4): 2.5487022
• Log P: 2.5487044
• 摩尔折射率: 120.762 cm^3
• 极化性: 36.775627 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.78
• LOG S: -3.18
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7