3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(1H-indazol-7-yl)urea

• ChemBase编号: 563456
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1oc(c(c1C)CCCNC(=O)Nc1c2[nH]ncc2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C16H19N5O2/c1-10-13(11(2)23-21-10)6-4-8-17-16(22)19-14-7-3-5-12-9-18-20-15(12)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,18,20)(H2,17,19,22)
• InChIKey: JDNLAZLBETYIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(1H-indazol-7-yl)urea
• IUPAC传统名: 3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(1H-indazol-7-yl)urea
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-N'-1H-indazol-7-ylurea

理论计算性质

JChem

• Acid pKa: 10.491261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.577244
• LogD (pH = 7.4): 1.5769845
• Log P: 1.5773284
• 摩尔折射率: 89.6613 cm^3
• 极化性: 33.44272 Å^3
• 极化表面积: 95.84 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: 4
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.29
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5