1-ethyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 477381
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-23-19(12-18(22-23)13(2)3)20(24)21-17-8-6-7-14-11-15(25-4)9-10-16(14)17/h9-13,17H,5-8H2,1-4H3,(H,21,24)
• InChIKey: QQIHQFGIHONMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6826475
• LogD (pH = 7.4): 3.6827173
• Log P: 3.6827183
• 摩尔折射率: 110.6131 cm^3
• 极化性: 37.689556 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.41
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5