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

• ChemBase编号: 465451
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1CNC(=O)CCn1nc(cc1C)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6OS/c1-14-11-15(2)25(23-14)10-9-18(26)20-12-17-21-22-19(27-3)24(17)13-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13H2,1-3H3,(H,20,26)
• InChIKey: ZIXCENVTWMIRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.25896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8400424
• LogD (pH = 7.4): 1.8430619
• Log P: 1.843101
• 摩尔折射率: 121.0576 cm^3
• 极化性: 41.03632 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.6
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7