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

• ChemBase编号: 438339
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)CC)Cc1ccccc1)C
• Canonical SMILES: CCC(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N4OS/c1-3-19(26)22-18(14-16-10-6-4-7-11-16)20-23-24-21(25(20)2)27-15-17-12-8-5-9-13-17/h4,6-7,10-11,17-18H,3,5,8-9,12-15H2,1-2H3,(H,22,26)
• InChIKey: WUHVFHBORKQSGA-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)propanamide
• IUPAC传统名: N-(1-{5-[(cyclohexylmethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}-2-phenylethyl)propanamide
• 别名: N-(1-{5-[(cyclohexylmethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.967665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3843546
• LogD (pH = 7.4): 4.3843794
• Log P: 4.384381
• 摩尔折射率: 113.1361 cm^3
• 极化性: 43.26541 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: 3.18
• LOG S: -6.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7