(2Z)-3-(3-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide

• ChemBase编号: 503721
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)/C=C\c2cc(F)ccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1)/C=C\c1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O2/c23-17-5-3-4-16(14-17)6-11-21(29)24-18-7-9-19(10-8-18)28-15-20(25-26-28)22(30)27-12-1-2-13-27/h3-6,11,14-15,18-19H,1-2,7-10,12-13H2,(H,24,29)/b11-6-/t18-,19+
• InChIKey: XISIHQGSFUQAIV-ACOFZUGVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(3-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide
• IUPAC传统名: (2Z)-3-(3-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]prop-2-enamide
• 别名: (2Z)-3-(3-fluorophenyl)-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}acrylamide

理论计算性质

JChem

• Acid pKa: 14.480485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.73652
• LogD (pH = 7.4): 2.736521
• Log P: 2.736521
• 摩尔折射率: 123.7768 cm^3
• 极化性: 41.846615 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.67
• LOG S: -5.66
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5