3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea

• ChemBase编号: 607177
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(cn(nc1)C)NC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-22-14-17(12-20-22)21-18(24)19-9-11-23-10-5-8-16(13-23)15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3,(H2,19,21,24)
• InChIKey: PNTSNBFOWVCWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-N'-[2-(3-phenylpiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.413312
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87271667
• LogD (pH = 7.4): 0.8947916
• Log P: 1.8967342
• 摩尔折射率: 108.1255 cm^3
• 极化性: 36.276733 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.63
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5