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

• ChemBase编号: 426866
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(NC(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccnn1C1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c27-19-9-8-16(23-19)14-25(13-15-5-3-4-11-21-15)20(28)24-18-10-12-22-26(18)17-6-1-2-7-17/h3-5,10-12,16-17H,1-2,6-9,13-14H2,(H,23,27)(H,24,28)/t16-/m0/s1
• InChIKey: IHBDHICOQFRENL-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.091548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0758259
• LogD (pH = 7.4): 1.0932927
• Log P: 1.0935211
• 摩尔折射率: 115.8536 cm^3
• 极化性: 39.961586 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: -0.36
• LOG S: -1.69
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6