N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 865601
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)OC)OC)C2CCCC2)[nH]nc(c1)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1[nH]nc(c1)C)C1CCCC1)OC
• InChI: InChI=1S/C19H25N3O3/c1-13-10-17(21-20-13)19(23)22(15-6-4-5-7-15)12-14-11-16(24-2)8-9-18(14)25-3/h8-11,15H,4-7,12H2,1-3H3,(H,20,21)
• InChIKey: XZZOZVPOXFSRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.838633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390444
• LogD (pH = 7.4): 2.3890836
• Log P: 2.390626
• 摩尔折射率: 97.0384 cm^3
• 极化性: 36.694115 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.28
• LOG S: -4.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6