N-ethyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 421307
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C15H20N4O/c1-3-5-13-10-14(18-17-13)15(20)19(4-2)11-12-6-8-16-9-7-12/h6-10H,3-5,11H2,1-2H3,(H,17,18)
• InChIKey: AJTRSWIHVRHSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.764228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5257618
• LogD (pH = 7.4): 1.6320581
• Log P: 1.6355066
• 摩尔折射率: 79.5184 cm^3
• 极化性: 29.637573 Å^3
• 极化表面积: 61.88 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: 1.89
• LOG S: -1.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6