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

• ChemBase编号: 768654
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)NC(c2n(ncc2)C)CC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-3-14(15-9-10-19-22(15)2)20-17(23)13-11-18-21-16(13)12-7-5-4-6-8-12/h4-11,14H,3H2,1-2H3,(H,18,21)(H,20,23)
• InChIKey: TXFCGTTYXDFIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.898141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.396107
• LogD (pH = 7.4): 2.394885
• Log P: 2.3962536
• 摩尔折射率: 100.821 cm^3
• 极化性: 34.610233 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: 1.9
• LOG S: -3.08
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5