1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 694873
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCC2(CC2)Cn2nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O3/c1-23-11-16(26)25(18(23)28)15-5-2-4-14(10-15)22-17(27)20-12-19(6-7-19)13-24-9-3-8-21-24/h2-5,8-10H,6-7,11-13H2,1H3,(H2,20,22,27)
• InChIKey: FDRDMTKFNTWXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.785712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5802865
• LogD (pH = 7.4): 0.58041745
• Log P: 0.5804209
• 摩尔折射率: 113.8684 cm^3
• 极化性: 38.483334 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -0.09
• LOG S: -3.22
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6