1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 595952
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cc(nn2C)C(C)C)CCC1=O)C
• InChI: InChI=1S/C18H32N6O2/c1-13(2)15-12-16(23(5)21-15)20-18(26)19-9-8-14-6-7-17(25)24(14)11-10-22(3)4/h12-14H,6-11H2,1-5H3,(H2,19,20,26)
• InChIKey: JASBWVSFWHLFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-3-(5-isopropyl-2-methylpyrazol-3-yl)urea
• 别名: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.343666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2506182
• LogD (pH = 7.4): -0.49488226
• Log P: 0.60404325
• 摩尔折射率: 114.1843 cm^3
• 极化性: 38.962334 Å^3
• 极化表面积: 82.5 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.59
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 8