N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 621757
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(CN(C(=O)CCCc2c[nH]nc2)C)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CCCc1c[nH]nc1)C)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-20(11-13-8-14(17)6-7-15(13)22-2)16(21)5-3-4-12-9-18-19-10-12/h6-10H,3-5,11H2,1-2H3,(H,18,19)
• InChIKey: KFXXNDPKGZLWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6154277
• LogD (pH = 7.4): 2.6155696
• Log P: 2.6155715
• 摩尔折射率: 87.7512 cm^3
• 极化性: 33.378143 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7