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

• ChemBase编号: 690285
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: C(=O)(C1CN(CC1)CCOC)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)N(Cc1n[nH]c(c1)COC)C
• InChI: InChI=1S/C15H26N4O3/c1-18(10-13-8-14(11-22-3)17-16-13)15(20)12-4-5-19(9-12)6-7-21-2/h8,12H,4-7,9-11H2,1-3H3,(H,16,17)
• InChIKey: WHYVWUYRZJUNGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.776809
• LogD (pH = 7.4): -2.2360582
• Log P: -0.5260402
• 摩尔折射率: 85.4965 cm^3
• 极化性: 32.649097 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -1.77
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8