3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 788849
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1ccc(N2C(=O)CCC2C)cc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C21H29N5O2/c1-14-6-11-19(27)26(14)17-9-7-15(8-10-17)22-20(28)25(5)13-16-12-18(24-23-16)21(2,3)4/h7-10,12,14H,6,11,13H2,1-5H3,(H,22,28)(H,23,24)
• InChIKey: CNVJXOLLLSXYOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.94912
• LogD (pH = 7.4): 2.9496746
• Log P: 2.949682
• 摩尔折射率: 111.1555 cm^3
• 极化性: 41.547882 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5