1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 338024
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cc(nn1CC(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-13(2)11-22-16(10-14(3)20-22)19-17(24)18-7-9-21-8-5-4-6-15(21)12-23/h10,13,15,23H,4-9,11-12H2,1-3H3,(H2,18,19,24)
• InChIKey: TVBGWRNVKIDAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.315943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4286975
• LogD (pH = 7.4): 0.34571752
• Log P: 1.2325869
• 摩尔折射率: 107.1104 cm^3
• 极化性: 36.523018 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.7
• LOG S: -3.97
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7