N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 556333
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C15H19N5OS/c1-20-13(9-17-14(21)11-5-4-6-11)18-19-15(20)22-10-12-7-2-3-8-16-12/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,21)
• InChIKey: YDMSTCDCLCGOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.901749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92573744
• LogD (pH = 7.4): 0.94924253
• Log P: 0.9495524
• 摩尔折射率: 87.6834 cm^3
• 极化性: 33.175304 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -4.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6