N-(2-hydroxyethyl)-1-[(1s,4s)-4-[(adamantan-2-yl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 739633
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC2C3CC4CC2CC(C3)C4)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C21H33N5O2/c27-6-5-22-21(28)19-12-26(25-24-19)18-3-1-17(2-4-18)23-20-15-8-13-7-14(10-15)11-16(20)9-13/h12-18,20,23,27H,1-11H2,(H,22,28)/t13?,14?,15?,16?,17-,18+,20?
• InChIKey: SKQWCOXOUIDAQD-PVJWCDSSSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-[(adamantan-2-yl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-[(1s,4s)-4-(adamantan-2-ylamino)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[cis-4-(2-adamantylamino)cyclohexyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.87182
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5366699
• LogD (pH = 7.4): -1.4643947
• Log P: 1.232863
• 摩尔折射率: 117.7798 cm^3
• 极化性: 41.42392 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 3
• Log P: 2.59
• LOG S: -3.77
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 6