1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea

• ChemBase编号: 715652
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: COc1nn(c(c1NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C)C
• InChI: InChI=1S/C16H26N6O2/c1-10-13(14(24-7)20-22(10)6)17-15(23)21(5)9-11-8-12(19-18-11)16(2,3)4/h8H,9H2,1-7H3,(H,17,23)(H,18,19)
• InChIKey: ONPGJZNZOYPQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-methylurea
• IUPAC传统名: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.333147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2679594
• LogD (pH = 7.4): 2.268047
• Log P: 2.2685351
• 摩尔折射率: 106.6923 cm^3
• 极化性: 34.761707 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.97
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5