{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 417292
• 分子式: C20H27N5S
• 平均质量: 369.52688
• 单一同位素质量: 369.19871689
• SMILES: C12(c3nc(cs3)CNCc3n4c(nn3)CCC4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N(Cc1nnc2n1CCC2)Cc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N5S/c1-2-17-23-24-18(25(17)3-1)11-21-10-16-12-26-19(22-16)20-7-13-4-14(8-20)6-15(5-13)9-20/h12-15,21H,1-11H2
• InChIKey: YEDNUQPRBFDYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: 1-[2-(1-adamantyl)-1,3-thiazol-4-yl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8633757
• LogD (pH = 7.4): 2.2814448
• Log P: 2.2905078
• 摩尔折射率: 103.5208 cm^3
• 极化性: 39.630714 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.08
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5