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

• ChemBase编号: 539358
• 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)CCn1ncc(c1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-15-10-20-23(12-15)8-7-19(25)22(2)13-16-11-21-24(14-16)17-5-4-6-18(9-17)26-3/h4-6,9-12,14H,7-8,13H2,1-3H3
• InChIKey: CHFFHZJDALYFJW-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-3-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(4-methylpyrazol-1-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9223989
• LogD (pH = 7.4): 1.9225513
• Log P: 1.9225532
• 摩尔折射率: 111.8397 cm^3
• 极化性: 38.501595 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7