N-methyl-3-(5-methylfuran-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 731418
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-10-11-19(25-13)16-12-17(22-21-16)20(24)23(2)18-9-5-7-14-6-3-4-8-15(14)18/h3-4,6,8,10-12,18H,5,7,9H2,1-2H3,(H,21,22)
• InChIKey: RTELOPQFACSIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylfuran-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.661828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5012798
• LogD (pH = 7.4): 3.479015
• Log P: 3.501573
• 摩尔折射率: 97.5939 cm^3
• 极化性: 37.56243 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3