N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 613220
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCC1(C)CCN(C1)C
• InChI: InChI=1S/C19H26N4O3/c1-19(8-9-23(2)13-19)12-20-18(24)15-10-14(21-22-15)11-26-17-7-5-4-6-16(17)25-3/h4-7,10H,8-9,11-13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: HZNGVPJLKDBUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.134172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4426072
• LogD (pH = 7.4): 0.23250669
• Log P: 1.2637975
• 摩尔折射率: 100.6772 cm^3
• 极化性: 38.30617 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.49
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7