1-[4-(1H-pyrazol-5-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea

• ChemBase编号: 729529
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(NC1CC(NC(C1)(C)C)(C)C)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H27N5O/c1-18(2)11-15(12-19(3,4)24-18)22-17(25)21-14-7-5-13(6-8-14)16-9-10-20-23-16/h5-10,15,24H,11-12H2,1-4H3,(H,20,23)(H2,21,22,25)
• InChIKey: URBIVIRCZFDCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-5-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• IUPAC传统名: 1-[4-(2H-pyrazol-3-yl)phenyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
• 别名: N-[4-(1H-pyrazol-5-yl)phenyl]-N'-(2,2,6,6-tetramethylpiperidin-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.082673
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.2219197
• LogD (pH = 7.4): -0.785205
• Log P: 1.8815825
• 摩尔折射率: 101.4659 cm^3
• 极化性: 39.63404 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.69
• LOG S: -4.84
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3