N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 715232
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(ncc(c1)CN(C(=O)CCc1nc([nH]n1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-13-20-17(22-21-13)7-8-18(25)23(2)11-14-10-19-24(12-14)15-5-4-6-16(9-15)26-3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,21,22)
• InChIKey: NOYPVZMQKQUVRG-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3553041
• LogD (pH = 7.4): 1.3483571
• Log P: 1.3561293
• 摩尔折射率: 99.931 cm^3
• 极化性: 37.626335 Å^3
• 极化表面积: 88.93 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: 1
• Log P: 0.16
• LOG S: -3.23
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7