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

• ChemBase编号: 480022
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-4-6-14(7-5-13)16-11-22-23-18(16)15-3-2-10-24(12-15)17(25)8-9-21-19(20)26/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,22,23)(H3,20,21,26)
• InChIKey: SMMYEAWNCMSQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.8348055
• LogD (pH = 7.4): 0.83487093
• Log P: 0.8348718
• 摩尔折射率: 100.945 cm^3
• 极化性: 39.24173 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.339657
• 质子受体: 3

Provided by Chembridge

• 质子供体: 3
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3