3-ethyl-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 459728
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: C(=O)(Nc1c(n2cncc2)cc2c(c1)OCCO2)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc2OCCOc2cc1n1cncc1)CCn1cccn1
• InChI: InChI=1S/C19H22N6O3/c1-2-23(8-9-25-6-3-4-21-25)19(26)22-15-12-17-18(28-11-10-27-17)13-16(15)24-7-5-20-14-24/h3-7,12-14H,2,8-11H2,1H3,(H,22,26)
• InChIKey: GWUNSKKJDLPAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.816961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7147485
• LogD (pH = 7.4): 1.1558113
• Log P: 1.1874487
• 摩尔折射率: 126.0379 cm^3
• 极化性: 39.68932 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 6