N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 497299
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1[nH]c(cc1CNC(=O)C(Nc1cc(OC)ccc1)CC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(Nc1cccc(c1)OC)CC
• InChI: InChI=1S/C17H24N4O3/c1-4-16(19-12-6-5-7-15(9-12)24-3)17(22)18-10-13-8-14(11-23-2)21-20-13/h5-9,16,19H,4,10-11H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: JVGIVIGQGOBDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 11.770612
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1800712
• LogD (pH = 7.4): 1.1802425
• Log P: 1.1802629
• 摩尔折射率: 93.7588 cm^3
• 极化性: 35.18974 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 9