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

• ChemBase编号: 771597
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1(c(nnc1CCNC(=O)c1occc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-20-14(4-5-17-15(22)13-3-2-9-24-13)18-19-16(20)25-12-8-21-6-10-23-11-7-21/h2-3,9H,4-8,10-12H2,1H3,(H,17,22)
• InChIKey: ZKTYXWVDAZQOFX-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]furan-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60875946
• LogD (pH = 7.4): 0.11561209
• Log P: 0.1401413
• 摩尔折射率: 98.6597 cm^3
• 极化性: 36.690346 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: -0.94
• LOG S: -3.09
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 8