3-chloro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase编号: 587205
• 分子式: C21H21ClN4OS
• 平均质量: 412.93564
• 单一同位素质量: 412.11245999
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cl)ccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2cccc(c2)Cl)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H21ClN4OS/c1-3-10-26-19(13-23-20(27)17-8-5-9-18(22)12-17)24-25-21(26)28-14-16-7-4-6-15(2)11-16/h3-9,11-12H,1,10,13-14H2,2H3,(H,23,27)
• InChIKey: GXFDNVNZXJWPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• 别名: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-chlorobenzamide

理论计算性质

JChem

• Acid pKa: 14.385225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7718086
• LogD (pH = 7.4): 4.771834
• Log P: 4.7718344
• 摩尔折射率: 117.9431 cm^3
• 极化性: 43.9476 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -7.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8