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

• ChemBase编号: 568087
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H24N4OS/c1-14(2)13-26-20-23-22-18(24(20)3)11-12-21-19(25)17-10-6-8-15-7-4-5-9-16(15)17/h4-10,14H,11-13H2,1-3H3,(H,21,25)
• InChIKey: XBIOTMTVFYUTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)naphthalene-1-carboxamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.401209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6693807
• LogD (pH = 7.4): 3.6694372
• Log P: 3.669438
• 摩尔折射率: 109.2156 cm^3
• 极化性: 42.088474 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: 2.53
• LOG S: -6.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6