1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea

• ChemBase编号: 455587
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1[nH]c2c(cc(NC(=O)NCCCN3C(CO)CCCC3)cc2)c1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H25N5O2/c23-12-15-4-1-2-8-22(15)9-3-7-18-17(24)20-14-5-6-16-13(10-14)11-19-21-16/h5-6,10-11,15,23H,1-4,7-9,12H2,(H,19,21)(H2,18,20,24)
• InChIKey: KAKVVZZNASVULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea
• IUPAC传统名: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-1H-indazol-5-ylurea

理论计算性质

JChem

• Acid pKa: 12.128139
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.4813077
• LogD (pH = 7.4): -0.89083457
• Log P: 0.72278404
• 摩尔折射率: 95.4985 cm^3
• 极化性: 36.800358 Å^3
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.03
• LOG S: -3.35
• 极化表面积: 93.28 Å^2
• 可自由旋转的化学键: 6