N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 373648
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C16H22N4O/c1-4-6-13-9-15(19-18-13)16(21)20(3)11-14-8-7-12(5-2)10-17-14/h7-10H,4-6,11H2,1-3H3,(H,18,19)
• InChIKey: ZYASVOJTQCMOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2691855
• LogD (pH = 7.4): 2.315688
• Log P: 2.3181608
• 摩尔折射率: 83.8898 cm^3
• 极化性: 31.401815 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: 1.13
• LOG S: -0.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6