1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-methylurea

• ChemBase编号: 492627
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-10-19(26(24-13)16-6-8-17(28-3)9-7-16)21-20(27)25(2)12-15-11-18(23-22-15)14-4-5-14/h6-11,14H,4-5,12H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: YSSLDZHSVRMIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-methylurea
• IUPAC传统名: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1-methylurea
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2066813
• LogD (pH = 7.4): 2.207025
• Log P: 2.2070308
• 摩尔折射率: 108.1817 cm^3
• 极化性: 40.661236 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.884513

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6