4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 504281
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)NCC=C)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)NCC=C
• InChI: InChI=1S/C14H23N5OS/c1-4-7-15-13(20)19-8-5-11(6-9-19)10-12-16-17-14(21-3)18(12)2/h4,11H,1,5-10H2,2-3H3,(H,15,20)
• InChIKey: JVHWKMWXMSCSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.874091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0766857
• LogD (pH = 7.4): 1.0770297
• Log P: 1.0770341
• 摩尔折射率: 88.1073 cm^3
• 极化性: 32.665527 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5