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

• ChemBase编号: 389074
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C14H21N5O/c1-4-6-10-9-12(18-17-10)14(20)16-11(5-2)13-7-8-15-19(13)3/h7-9,11H,4-6H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: RXFLLEBTDQDSHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.788769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5594046
• LogD (pH = 7.4): 1.5579236
• Log P: 1.5596536
• 摩尔折射率: 89.7537 cm^3
• 极化性: 29.12165 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 0.87
• LOG S: -1.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6