1-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 394103
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl)C)C
• InChI: InChI=1S/C17H21ClN6O2/c1-10-15(16(26-3)23-24(10)2)22-17(25)19-8-4-5-14-20-12-7-6-11(18)9-13(12)21-14/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)(H2,19,22,25)
• InChIKey: BZKUBUYMTXFQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.393297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2187371
• LogD (pH = 7.4): 2.37602
• Log P: 2.3789108
• 摩尔折射率: 112.4335 cm^3
• 极化性: 38.684036 Å^3
• 极化表面积: 96.86 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: 3
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6