(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 531788
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-4-6-13(7-5-12)15-9-21-22-17(15)14-3-2-8-23(11-14)16(24)10-20-18(19)25/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,21,22)(H3,19,20,25)
• InChIKey: JICVTTUWAJDZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)urea

理论计算性质

JChem

• Acid pKa: 14.286448
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.59779286
• LogD (pH = 7.4): 0.5978582
• Log P: 0.5978591
• 摩尔折射率: 96.2456 cm^3
• 极化性: 37.40035 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4