1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 399419
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)NCCCn1nc(cc1C)C)c(c2)OC)C
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCCn1nc(cc1C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C19H26N6O3/c1-12-9-13(2)25(22-12)8-6-7-20-18(26)21-14-10-15-16(11-17(14)28-5)24(4)19(27)23(15)3/h9-11H,6-8H2,1-5H3,(H2,20,21,26)
• InChIKey: FMFJQEFJBCOGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(6-methoxy-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.882169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8229923
• LogD (pH = 7.4): 0.8259977
• Log P: 0.8260499
• 摩尔折射率: 118.7252 cm^3
• 极化性: 39.634396 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 95.11 Å^2
• 可自由旋转的化学键: 6