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

• ChemBase编号: 638738
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C18H25N5OS/c1-23-16(9-11-20-17(24)12-14-6-2-3-7-14)21-22-18(23)25-13-15-8-4-5-10-19-15/h4-5,8,10,14H,2-3,6-7,9,11-13H2,1H3,(H,20,24)
• InChIKey: ORCFBGPYPNQTLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.209898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7958953
• LogD (pH = 7.4): 1.8194263
• Log P: 1.8197353
• 摩尔折射率: 101.5589 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -5.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8