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

• ChemBase编号: 604233
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CCC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c1-27-21(25-26-23(27)29-16-18-11-6-3-7-12-18)20(15-17-9-4-2-5-10-17)24-22(28)19-13-8-14-19/h2,4-5,9-10,18-20H,3,6-8,11-16H2,1H3,(H,24,28)
• InChIKey: CDCQSGXNSUIEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.900929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9081836
• LogD (pH = 7.4): 4.908208
• Log P: 4.90821
• 摩尔折射率: 120.5094 cm^3
• 极化性: 46.220306 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8