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

• ChemBase编号: 849993
• 分子式: C22H30ClN5O2S
• 平均质量: 464.0239
• 单一同位素质量: 463.18087391
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C22H30ClN5O2S/c1-27-19(25-26-21(27)31-16-13-28-11-14-30-15-12-28)7-10-24-20(29)22(8-2-9-22)17-3-5-18(23)6-4-17/h3-6H,2,7-16H2,1H3,(H,24,29)
• InChIKey: GHUAQWVFHYBIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.555289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9950472
• LogD (pH = 7.4): 2.719419
• Log P: 2.743948
• 摩尔折射率: 126.9993 cm^3
• 极化性: 48.48526 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9