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

• ChemBase编号: 596534
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C(C)C)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C(C)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-5-21(6-2)17(24)15-11-22(20-19-15)14-9-7-13(8-10-14)18-16(23)12(3)4/h11-14H,5-10H2,1-4H3,(H,18,23)/t13-,14+
• InChIKey: OYWDCPBBXLXXQK-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0298605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7857273
• LogD (pH = 7.4): 1.7857276
• Log P: 1.7857276
• 摩尔折射率: 104.3018 cm^3
• 极化性: 35.318356 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: 1.58
• LOG S: -3.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3