N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 752487
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(ncc(c1)CN(C(=O)CCn1cnnc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C17H20N6O2/c1-21(17(24)6-7-22-12-18-19-13-22)10-14-9-20-23(11-14)15-4-3-5-16(8-15)25-2/h3-5,8-9,11-13H,6-7,10H2,1-2H3
• InChIKey: UZAVLFAAHVOTQH-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-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12571928
• LogD (pH = 7.4): 0.12602225
• Log P: 0.12602612
• 摩尔折射率: 95.9628 cm^3
• 极化性: 35.875423 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.8
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7