3-cyclohexyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 491142
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(Cc2c(c(OC)ccc2)OCC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20-16(11-8-12-18(20)26-3)14-24(2)21(25)17-13-22-23-19(17)15-9-6-5-7-10-15/h8,11-13,15H,4-7,9-10,14H2,1-3H3,(H,22,23)
• InChIKey: YBQFQAVHPKTRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-ethoxy-3-methoxybenzyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.19417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5861225
• LogD (pH = 7.4): 3.5861626
• Log P: 3.5862331
• 摩尔折射率: 106.6985 cm^3
• 极化性: 40.371376 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.91
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7