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

• ChemBase编号: 483584
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(NC(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-4-10-26-18(11-15(2)24-26)23-20(28)25(13-16-6-5-9-21-12-16)14-17-7-8-19(27)22-17/h5-6,9,11-12,17H,3-4,7-8,10,13-14H2,1-2H3,(H,22,27)(H,23,28)/t17-/m0/s1
• InChIKey: CRUBPYYBZHHQCV-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.118362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0398492
• LogD (pH = 7.4): 1.1116
• Log P: 1.1126165
• 摩尔折射率: 118.4277 cm^3
• 极化性: 40.603127 Å^3
• 极化表面积: 92.15 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: 0.19
• LOG S: -2.17
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8