N-(adamantan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549869
• 分子式: C23H29ClN4O2
• 平均质量: 428.95496
• 单一同位素质量: 428.19790387
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H29ClN4O2/c24-20-4-2-1-3-19(20)13-28-14-21(25-26-28)22(30)27(5-6-29)15-23-10-16-7-17(11-23)9-18(8-16)12-23/h1-4,14,16-18,29H,5-13,15H2
• InChIKey: QQXYJQAXRLOVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(1-adamantylmethyl)-1-(2-chlorobenzyl)-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.768378
• LogD (pH = 7.4): 3.7683783
• Log P: 3.7683783
• 摩尔折射率: 127.7124 cm^3
• 极化性: 44.72587 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.25
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7