1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 375836
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(ncc(c1)NC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1cnn(c1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N6O2/c1-13(2)24-12-16(9-20-24)22-18(26)23(10-14-5-7-19-8-6-14)11-15-3-4-17(25)21-15/h5-9,12-13,15H,3-4,10-11H2,1-2H3,(H,21,25)(H,22,26)/t15-/m0/s1
• InChIKey: GEQBDRMUQRNZDN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(1-isopropylpyrazol-4-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(1-isopropyl-1H-pyrazol-4-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.285075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23182903
• LogD (pH = 7.4): 0.33976597
• Log P: 0.34143934
• 摩尔折射率: 109.8767 cm^3
• 极化性: 37.00895 Å^3
• 极化表面积: 92.15 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: -1.22
• LOG S: -0.77
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6