N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 486310
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)CN(C(=O)CCCc1c[nH]nc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H23N5O2/c1-23(19(25)8-3-5-15-10-20-21-11-15)13-16-12-22-24(14-16)17-6-4-7-18(9-17)26-2/h4,6-7,9-12,14H,3,5,8,13H2,1-2H3,(H,20,21)
• InChIKey: ROQBWLTUYYPBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0971704
• LogD (pH = 7.4): 2.097343
• Log P: 2.0973454
• 摩尔折射率: 101.3081 cm^3
• 极化性: 38.577736 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8