N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 652814
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C15H23N5O2/c1-10(2)5-11-7-14(20(3)19-11)15(21)16-8-12-6-13(9-22-4)18-17-12/h6-7,10H,5,8-9H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: LQPSSGYCZJZJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.777421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8646984
• LogD (pH = 7.4): 0.8648046
• Log P: 0.864824
• 摩尔折射率: 96.4044 cm^3
• 极化性: 31.671207 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7