N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 546977
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C18H23N5O2/c1-5-23-13(4)14(12(3)22-23)8-9-19-18(24)16-10-15(20-21-16)17-7-6-11(2)25-17/h6-7,10H,5,8-9H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: NXLLBEYUHSDBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.696237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.690758
• LogD (pH = 7.4): 1.6724529
• Log P: 1.6933647
• 摩尔折射率: 108.6636 cm^3
• 极化性: 36.781124 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: 1.52
• LOG S: -2.99
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 6