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

• ChemBase编号: 577184
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C25H35N5O3/c1-17(2)26-23(31)22-16-30(29-28-22)20-10-8-19(9-11-20)27-24(32)25(14-4-5-15-25)18-6-12-21(33-3)13-7-18/h6-7,12-13,16-17,19-20H,4-5,8-11,14-15H2,1-3H3,(H,26,31)(H,27,32)/t19-,20+
• InChIKey: WWNPWYPCJCNZKP-BGYRXZFFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5793762
• LogD (pH = 7.4): 3.579363
• Log P: 3.5793772
• 摩尔折射率: 137.5343 cm^3
• 极化性: 48.52331 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -5.72
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5