3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 640093
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1cc2n(ncc2cc1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C16H20N6O/c1-4-13(15-17-8-10(2)19-15)21-16(23)20-12-6-5-11-9-18-22(3)14(11)7-12/h5-9,13H,4H2,1-3H3,(H,17,19)(H2,20,21,23)
• InChIKey: AUDSAXNVQHYORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(1-methyl-1H-indazol-6-yl)urea
• IUPAC传统名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-(1-methylindazol-6-yl)urea
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-N'-(1-methyl-1H-indazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.015976
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8699392
• LogD (pH = 7.4): 1.4332887
• Log P: 1.449651
• 摩尔折射率: 100.2293 cm^3
• 极化性: 34.266804 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.94
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4