N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 690820
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(n[nH]1)c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H21N5O2/c1-10-7-11(2)22(21-10)12(3)9-18-17(23)15-8-14(19-20-15)16-6-5-13(4)24-16/h5-8,12H,9H2,1-4H3,(H,18,23)(H,19,20)
• InChIKey: UKWROAYOUPRLCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.694792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5386577
• LogD (pH = 7.4): 1.5207329
• Log P: 1.5417184
• 摩尔折射率: 103.0552 cm^3
• 极化性: 35.02308 Å^3
• 极化表面积: 88.74 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: 2
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5