2-(4-chloro-2-methylphenoxy)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]propanamide

• ChemBase编号: 773970
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C(Oc2c(cc(cc2)Cl)C)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(C(Oc1ccc(cc1C)Cl)C)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H30ClN5O3/c1-15-13-17(24)5-10-21(15)32-16(2)22(30)25-18-6-8-19(9-7-18)29-14-20(26-27-29)23(31)28-11-3-4-12-28/h5,10,13-14,16,18-19H,3-4,6-9,11-12H2,1-2H3,(H,25,30)/t16?,18-,19+
• InChIKey: HWAUZIMESKLMRK-JLYLLQBASA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]propanamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]propanamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.949897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4375207
• LogD (pH = 7.4): 3.4375207
• Log P: 3.437521
• 摩尔折射率: 133.4462 cm^3
• 极化性: 46.677647 Å^3
• 极化表面积: 89.35 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: 2.21
• LOG S: -5.87
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6