N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 599255
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n1n(c2c(c1CNC(=O)CCC1C(=O)NC(=O)N1)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N5O3/c1-9-3-5-13-10(7-9)12(20-21(13)2)8-17-14(22)6-4-11-15(23)19-16(24)18-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,22)(H2,18,19,23,24)
• InChIKey: VDOPVRLQUYOFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.635754
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.051807094
• LogD (pH = 7.4): -0.0542568
• Log P: -0.051769145
• 摩尔折射率: 97.412 cm^3
• 极化性: 33.97435 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.44
• LOG S: -2.54
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5