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

• ChemBase编号: 860218
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: n1(c(nnc1CCNC(=O)C1CCC1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN4OS/c1-22-15(8-9-19-16(23)13-5-3-6-13)20-21-17(22)24-11-12-4-2-7-14(18)10-12/h2,4,7,10,13H,3,5-6,8-9,11H2,1H3,(H,19,23)
• InChIKey: SBSHNEGOHGKDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1343117
• LogD (pH = 7.4): 3.1343656
• Log P: 3.1343663
• 摩尔折射率: 99.7683 cm^3
• 极化性: 37.783054 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7