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

• ChemBase编号: 769657
• 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)CCC=C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCC=C)CC
• InChI: InChI=1S/C18H29N5O2/c1-4-7-8-17(24)19-14-9-11-15(12-10-14)23-13-16(20-21-23)18(25)22(5-2)6-3/h4,13-15H,1,5-12H2,2-3H3,(H,19,24)/t14-,15+
• InChIKey: XGJKLLYHZUWPLI-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.107322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8278904
• LogD (pH = 7.4): 1.8278906
• Log P: 1.8278908
• 摩尔折射率: 108.9734 cm^3
• 极化性: 36.907604 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6