N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylfuran-2-yl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 457582
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C17H21N5O2/c1-4-8-22(11-16-18-7-9-21(16)3)17(23)14-10-13(19-20-14)15-6-5-12(2)24-15/h5-7,9-10H,4,8,11H2,1-3H3,(H,19,20)
• InChIKey: JFUNUNANERCFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(5-methylfuran-2-yl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0216177
• LogD (pH = 7.4): 1.5301276
• Log P: 1.570483
• 摩尔折射率: 91.8632 cm^3
• 极化性: 35.10504 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.6602
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 0.87
• LOG S: -2.33
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4