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

• ChemBase编号: 334905
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CC)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C16H27N5O2/c1-4-15(22)17-12-7-9-13(10-8-12)21-11-14(18-19-21)16(23)20(5-2)6-3/h11-13H,4-10H2,1-3H3,(H,17,22)/t12-,13+
• InChIKey: DTSIGACAMSNPPZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-propanamidocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-propanamidocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[cis-4-(propionylamino)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.003549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2427411
• LogD (pH = 7.4): 1.2427413
• Log P: 1.2427413
• 摩尔折射率: 99.7273 cm^3
• 极化性: 33.484688 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: 1.27
• LOG S: -2.97
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3