N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]morpholine-2-carboxamide

• ChemBase编号: 449722
• 分子式: C9H15N5O2S
• 平均质量: 257.3127
• 单一同位素质量: 257.09464575
• SMILES: n1[nH]c(cn1)SCCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C9H15N5O2S/c15-9(7-5-10-1-3-16-7)11-2-4-17-8-6-12-14-13-8/h6-7,10H,1-5H2,(H,11,15)(H,12,13,14)
• InChIKey: FSGDFRIFAOHGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]morpholine-2-carboxamide
• 别名: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.338655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3090322
• LogD (pH = 7.4): -1.8276827
• Log P: -1.8421541
• 摩尔折射率: 64.6655 cm^3
• 极化性: 24.996145 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.64
• LOG S: -0.99
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5