3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 836187
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N5O2/c1-13-6-11-19(26)25(13)17-9-7-16(8-10-17)22-20(27)21-12-4-5-18-14(2)23-24-15(18)3/h7-10,13H,4-6,11-12H2,1-3H3,(H,23,24)(H2,21,22,27)
• InChIKey: ZUPSWWICWNEOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7016
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9358146
• LogD (pH = 7.4): 1.9392159
• Log P: 1.9392596
• 摩尔折射率: 107.1846 cm^3
• 极化性: 39.633606 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6