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

• ChemBase编号: 699169
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)C1CCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C24H29N5OS/c1-29-21(27-28-24(29)31-17-20-13-7-8-15-25-20)14-16-26-23(30)22(19-11-5-6-12-19)18-9-3-2-4-10-18/h2-4,7-10,13,15,19,22H,5-6,11-12,14,16-17H2,1H3,(H,26,30)
• InChIKey: ZRABRPHGHIKYOV-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)-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide
• 别名: 2-cyclopentyl-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.209707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4726856
• LogD (pH = 7.4): 3.4962165
• Log P: 3.4965255
• 摩尔折射率: 126.2284 cm^3
• 极化性: 48.27722 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -7.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9