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

• ChemBase编号: 634821
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CC2CCCCC2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(CC1CCCCC1)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(14-16-6-2-1-3-7-16)22-17-8-10-18(11-9-17)26-15-19(23-24-26)21(28)25-12-4-5-13-25/h15-18H,1-14H2,(H,22,27)/t17-,18+
• InChIKey: GVXOORAPXWHCBT-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5364902
• LogD (pH = 7.4): 2.5364907
• Log P: 2.5364907
• 摩尔折射率: 118.9215 cm^3
• 极化性: 41.219765 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: 1.3
• LOG S: -5.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5