3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 665849
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H26N6O2/c1-24(11-15-10-19(27)25(12-15)17-4-2-3-5-17)20(28)23-16-6-8-18(9-7-16)26-14-21-13-22-26/h6-9,13-15,17H,2-5,10-12H2,1H3,(H,23,28)
• InChIKey: FMYLKIYTHYSBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.53834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2111602
• LogD (pH = 7.4): 1.211257
• Log P: 1.2112583
• 摩尔折射率: 108.5349 cm^3
• 极化性: 40.713066 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5