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

• ChemBase编号: 578309
• 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)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-9-12(2)22(21-11)8-4-7-18-17(23)15-10-14(19-20-15)16-6-5-13(3)24-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: MGEHTKPAHUNSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(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: 8.696487
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1817728
• LogD (pH = 7.4): 1.1641937
• Log P: 1.185103
• 摩尔折射率: 103.5018 cm^3
• 极化性: 35.023285 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6