3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase编号: 605396
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C15H21N5O3/c1-20(8-12-9-4-2-3-5-10(9)18-19-12)13(21)7-6-11-14(22)17-15(23)16-11/h11H,2-8H2,1H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: PPMSPCLLWNIJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.635425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26786402
• LogD (pH = 7.4): -0.2702114
• Log P: -0.26772055
• 摩尔折射率: 83.2375 cm^3
• 极化性: 31.349253 Å^3
• 极化表面积: 107.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.38
• 极化表面积: 107.19 Å^2