N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]pent-4-enamide

• ChemBase编号: 642177
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1c1cccc(c1)OC)SCCN(C)C
• InChI: InChI=1S/C19H27N5O2S/c1-5-6-10-18(25)20-14-17-21-22-19(27-12-11-23(2)3)24(17)15-8-7-9-16(13-15)26-4/h5,7-9,13H,1,6,10-12,14H2,2-4H3,(H,20,25)
• InChIKey: ZSFSKVUDAVWSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]pent-4-enamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 13.475318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80286634
• LogD (pH = 7.4): 0.96159834
• Log P: 1.9931803
• 摩尔折射率: 122.2575 cm^3
• 极化性: 43.030216 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9