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

• ChemBase编号: 395118
• 分子式: C21H28ClN5O2S
• 平均质量: 449.99732
• 单一同位素质量: 449.16522384
• SMILES: n1(c(nnc1CCNC(=O)C1(CC1)c1ccc(cc1)Cl)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)Cl)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C21H28ClN5O2S/c1-26-18(24-25-20(26)30-15-12-27-10-13-29-14-11-27)6-9-23-19(28)21(7-8-21)16-2-4-17(22)5-3-16/h2-5H,6-15H2,1H3,(H,23,28)
• InChIKey: HPHROGLFQDALBK-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]cyclopropane-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]cyclopropane-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]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.491794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5504786
• LogD (pH = 7.4): 2.2748501
• Log P: 2.2993793
• 摩尔折射率: 122.3983 cm^3
• 极化性: 46.64926 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: 0.76
• LOG S: -4.89
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9