4-chloro-2-{[methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]methyl}phenol

• ChemBase编号: 534431
• 分子式: C17H22ClN5O2S
• 平均质量: 395.90688
• 单一同位素质量: 395.11827365
• SMILES: c1(nnn(c1)CCN(Cc1c(ccc(c1)Cl)O)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1cc(Cl)ccc1O)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H22ClN5O2S/c1-21(11-13-10-14(18)2-3-16(13)24)4-5-23-12-15(19-20-23)17(25)22-6-8-26-9-7-22/h2-3,10,12,24H,4-9,11H2,1H3
• InChIKey: HRFXFAVXOOEBPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[methyl({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})amino]methyl}phenol
• 别名: 4-chloro-2-[(methyl{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.677069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6312383
• LogD (pH = 7.4): 1.0019015
• Log P: 1.2619104
• 摩尔折射率: 116.5957 cm^3
• 极化性: 39.729202 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6