N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 662209
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5O2/c1-9-6-10(14(26-9)16(17,18)19)7-21-15(25)13-8-24(23-22-13)12-4-2-11(20)3-5-12/h6,8,11-12H,2-5,7,20H2,1H3,(H,21,25)/t11-,12+
• InChIKey: JKAIOWCIZJJTPN-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.567029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3796493
• LogD (pH = 7.4): -1.0906461
• Log P: 1.4474813
• 摩尔折射率: 99.3896 cm^3
• 极化性: 32.243313 Å^3
• 极化表面积: 98.97 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: 2
• Log P: 1.34
• LOG S: -3.05
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 5