1-(1-methyl-1H-indazol-6-yl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 651528
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1n(c2c(c1)ccc(c2)NC(=O)NC1CC(=O)N(C1)CCC)C
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C16H21N5O2/c1-3-6-21-10-13(8-15(21)22)19-16(23)18-12-5-4-11-9-17-20(2)14(11)7-12/h4-5,7,9,13H,3,6,8,10H2,1-2H3,(H2,18,19,23)
• InChIKey: INSIHWRKQFNEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indazol-6-yl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-(1-methylindazol-6-yl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-(1-methyl-1H-indazol-6-yl)-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.107263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67078745
• LogD (pH = 7.4): 0.6708017
• Log P: 0.6708027
• 摩尔折射率: 99.0989 cm^3
• 极化性: 33.945156 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.11
• LOG S: -2.45
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4