3-(5-methylfuran-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 485436
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: Cc1ccc(o1)c1cc([nH]n1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C14H17N5O3/c1-9-2-3-12(22-9)10-8-11(18-17-10)13(20)15-4-6-19-7-5-16-14(19)21/h2-3,8H,4-7H2,1H3,(H,15,20)(H,16,21)(H,17,18)
• InChIKey: ZESCKAGXDLLSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.695351
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.47149616
• LogD (pH = 7.4): -0.4921485
• Log P: -0.4712246
• 摩尔折射率: 79.7975 cm^3
• 极化性: 30.443928 Å^3
• 极化表面积: 103.26 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: -0.22
• LOG S: -2.53
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 5