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

• ChemBase编号: 487590
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1ccc(n2nnnc2)cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H25N7O2/c1-24(11-14-10-18(27)25(12-14)16-4-2-3-5-16)19(28)21-15-6-8-17(9-7-15)26-13-20-22-23-26/h6-9,13-14,16H,2-5,10-12H2,1H3,(H,21,28)
• InChIKey: VGXPOFJMDXSRGP-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-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.416201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8493835
• LogD (pH = 7.4): 0.8493837
• Log P: 0.8493838
• 摩尔折射率: 107.934 cm^3
• 极化性: 39.8693 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5