3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 491178
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2cc(NC(=O)NCc3n[nH]c(c3)COC)ccc2C)C(=O)CCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-5-6-13(9-16(12)23-7-3-4-17(23)24)20-18(25)19-10-14-8-15(11-26-2)22-21-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,21,22)(H2,19,20,25)
• InChIKey: QHGMHRHHTZTSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.77259
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.84915596
• LogD (pH = 7.4): 0.84917593
• Log P: 0.84919435
• 摩尔折射率: 99.6322 cm^3
• 极化性: 36.751156 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6