3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 384891
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cc2c(cc1OC)OCO2)C
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O4/c1-10-12(11(2)21-20-10)5-4-6-18-17(22)19-13-7-15-16(25-9-24-15)8-14(13)23-3/h7-8H,4-6,9H2,1-3H3,(H,20,21)(H2,18,19,22)
• InChIKey: BMWJFBLRPRRQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.984693
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6560223
• LogD (pH = 7.4): 1.6594131
• Log P: 1.6594673
• 摩尔折射率: 94.1217 cm^3
• 极化性: 34.99395 Å^3
• 极化表面积: 97.5 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: 3
• Log P: 2.85
• LOG S: -4.16
• 极化表面积: 97.5 Å^2
• 可自由旋转的化学键: 6