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

• ChemBase编号: 773223
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(nnc1CCNC(=O)c1c2c(ccc1)cccc2)SCCN1CCOCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2cccc3c2cccc3)nnc1SCCN1CCOCC1
• InChI: InChI=1S/C22H27N5O2S/c1-26-20(24-25-22(26)30-16-13-27-11-14-29-15-12-27)9-10-23-21(28)19-8-4-6-17-5-2-3-7-18(17)19/h2-8H,9-16H2,1H3,(H,23,28)
• InChIKey: JJQSKRATMITTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]naphthalene-1-carboxamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3204706
• LogD (pH = 7.4): 2.0448422
• Log P: 2.0693715
• 摩尔折射率: 122.719 cm^3
• 极化性: 47.249306 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8