N-(propan-2-yl)-1-[(1s,4s)-4-[2-(4-methoxyphenoxy)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 356090
• 分子式: C21H29N5O4
• 平均质量: 415.48606
• 单一同位素质量: 415.22195443
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)COc2ccc(cc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C21H29N5O4/c1-14(2)22-21(28)19-12-26(25-24-19)16-6-4-15(5-7-16)23-20(27)13-30-18-10-8-17(29-3)9-11-18/h8-12,14-16H,4-7,13H2,1-3H3,(H,22,28)(H,23,27)/t15-,16+
• InChIKey: FMLNHCXFMTZEDU-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-[(1s,4s)-4-[2-(4-methoxyphenoxy)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(1s,4s)-4-[2-(4-methoxyphenoxy)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(cis-4-{[(4-methoxyphenoxy)acetyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 1.17
• LOG S: -4.06

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.842264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7375286
• LogD (pH = 7.4): 1.737515
• Log P: 1.7375288
• 摩尔折射率: 122.2992 cm^3
• 极化性: 42.606735 Å^3
• 极化表面积: 107.37 Å^2