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

• ChemBase编号: 436238
• 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)CCCn1nccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCCn1cccn1)C
• InChI: InChI=1S/C19H23N5O2/c1-22(19(25)8-4-10-23-11-5-9-20-23)14-16-13-21-24(15-16)17-6-3-7-18(12-17)26-2/h3,5-7,9,11-13,15H,4,8,10,14H2,1-2H3
• InChIKey: FNMHDDGOBXLLCH-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-1-yl)butanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-4-(pyrazol-1-yl)butanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6976254
• LogD (pH = 7.4): 1.6977909
• Log P: 1.697793
• 摩尔折射率: 111.5535 cm^3
• 极化性: 38.578995 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8