1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 562449
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)CCC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O/c1-12-17(13(2)21-20-12)9-10-22(3)18(23)19-16-8-7-14-5-4-6-15(14)11-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: BZSQOGOFRZIKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: N'-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.754991
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9773054
• LogD (pH = 7.4): 2.980655
• Log P: 2.980698
• 摩尔折射率: 95.0685 cm^3
• 极化性: 34.588753 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4