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

• ChemBase编号: 435696
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)12-6-13(19(3)18-12)14(20)15-7-10-5-11(8-21-4)17-16-10/h5-6,9H,7-8H2,1-4H3,(H,15,20)(H,16,17)
• InChIKey: WLPWSRBXPBJGMZ-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-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7773905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67610794
• LogD (pH = 7.4): 0.6762033
• Log P: 0.6762225
• 摩尔折射率: 91.8293 cm^3
• 极化性: 29.838085 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.52
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6