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

• ChemBase编号: 461562
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCC1OCCC1)C
• Canonical SMILES: O=C(CC1CCCC1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C17H28N4O2S/c1-21-15(8-9-18-16(22)11-13-5-2-3-6-13)19-20-17(21)24-12-14-7-4-10-23-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: MOLAWTJLBCSRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)acetamide
• 别名: 2-cyclopentyl-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.356853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7016443
• LogD (pH = 7.4): 1.7016995
• Log P: 1.7017002
• 摩尔折射率: 97.9357 cm^3
• 极化性: 37.343285 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8