3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

• ChemBase编号: 521838
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)NCc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C20H26N4O4/c1-12-8-19(24(23-12)13(2)14-4-5-14)22-20(25)21-11-15-9-17-18(10-16(15)26-3)28-7-6-27-17/h8-10,13-14H,4-7,11H2,1-3H3,(H2,21,22,25)
• InChIKey: QJCDUUBJMKCKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.2841215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0261903
• LogD (pH = 7.4): 2.0266876
• Log P: 2.0266945
• 摩尔折射率: 115.6366 cm^3
• 极化性: 39.77514 Å^3
• 极化表面积: 86.64 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: 2
• Log P: 2.72
• LOG S: -4.34
• 极化表面积: 86.64 Å^2
• 可自由旋转的化学键: 6