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

• ChemBase编号: 521031
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H18ClN5O2/c1-9-4-5-14(24-9)12-8-13(20-19-12)16(23)18-6-7-22-11(3)15(17)10(2)21-22/h4-5,8H,6-7H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: TYKHHLCTEWDKAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.695043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.728383
• LogD (pH = 7.4): 1.7082429
• Log P: 1.7291881
• 摩尔折射率: 103.4412 cm^3
• 极化性: 35.11389 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: 2.23
• LOG S: -3.64
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 5