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

• ChemBase编号: 624475
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C(=O)(N(C[C@H]1NC(=O)CC1)Cc1ccncc1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccc2c(c1)cnn2C)Cc1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-25-18-4-2-16(10-15(18)11-22-25)24-20(28)26(12-14-6-8-21-9-7-14)13-17-3-5-19(27)23-17/h2,4,6-11,17H,3,5,12-13H2,1H3,(H,23,27)(H,24,28)/t17-/m0/s1
• InChIKey: WYPMEGFRSAGMCS-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4773278
• LogD (pH = 7.4): 0.58531374
• Log P: 0.5869342
• 摩尔折射率: 117.037 cm^3
• 极化性: 40.79339 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.31
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5