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

• ChemBase编号: 659590
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nnc1CNC(=O)c1c2c(ccc1)cccc2)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H23N5OS/c1-23(2)11-12-26-19-22-21-17(24(19)3)13-20-18(25)16-10-6-8-14-7-4-5-9-15(14)16/h4-10H,11-13H2,1-3H3,(H,20,25)
• InChIKey: HIWIXPSUSHYAIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76701206
• LogD (pH = 7.4): 0.9944563
• Log P: 2.0508592
• 摩尔折射率: 108.9451 cm^3
• 极化性: 41.767628 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6