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

• ChemBase编号: 582876
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC(=O)N)CC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-12-4-2-3-5-14(12)15-10-21-22-17(15)13-6-8-23(9-7-13)16(24)11-20-18(19)25/h2-5,10,13H,6-9,11H2,1H3,(H,21,22)(H3,19,20,25)
• InChIKey: VHVBACGCSWHJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231067
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5562362
• LogD (pH = 7.4): 0.5563015
• Log P: 0.55630237
• 摩尔折射率: 96.3444 cm^3
• 极化性: 37.40126 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: 1.48
• LOG S: -2.95
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4