N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 532554
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1n[nH]c(c1)COC)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O2/c1-10-14(11(2)20(3)19-10)5-6-15(21)16-8-12-7-13(9-22-4)18-17-12/h7H,5-6,8-9H2,1-4H3,(H,16,21)(H,17,18)
• InChIKey: ZEZNKEWFRCCCFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.778864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13443592
• LogD (pH = 7.4): 0.13694462
• Log P: 0.13699463
• 摩尔折射率: 96.5525 cm^3
• 极化性: 31.796638 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: -0.43
• LOG S: -2.37
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7