N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 391790
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C2CCC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1CCC1)CC
• InChI: InChI=1S/C18H29N5O2/c1-3-22(4-2)18(25)16-12-23(21-20-16)15-10-8-14(9-11-15)19-17(24)13-6-5-7-13/h12-15H,3-11H2,1-2H3,(H,19,24)/t14-,15+
• InChIKey: KHHDTHWEBCJENU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-cyclobutaneamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(cyclobutylcarbonyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.993219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.76657
• LogD (pH = 7.4): 1.7665703
• Log P: 1.7665704
• 摩尔折射率: 107.1006 cm^3
• 极化性: 36.434155 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4