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

• ChemBase编号: 772585
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1([nH]nc(c1)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C13H19N5O/c1-10-7-12(16-15-10)13(19)17(2)6-4-5-11-8-14-18(3)9-11/h7-9H,4-6H2,1-3H3,(H,15,16)
• InChIKey: IUVXMFFBUYRHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.88

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.851652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51206815
• LogD (pH = 7.4): 0.51085836
• Log P: 0.5123566
• 摩尔折射率: 85.9582 cm^3
• 极化性: 27.288002 Å^3
• 极化表面积: 66.81 Å^2