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

• ChemBase编号: 439652
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H25N5OS/c1-23-16(10-12-20-17(24)14-7-3-2-4-8-14)21-22-18(23)25-13-15-9-5-6-11-19-15/h5-6,9,11,14H,2-4,7-8,10,12-13H2,1H3,(H,20,24)
• InChIKey: XIDWTFTYKDMQHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0518625
• LogD (pH = 7.4): 2.0753934
• Log P: 2.0757024
• 摩尔折射率: 101.5848 cm^3
• 极化性: 38.68992 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -5.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7