{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine

• ChemBase编号: 677438
• 分子式: C22H31N5S
• 平均质量: 397.58004
• 单一同位素质量: 397.23001702
• SMILES: C12(c3nc(cs3)CNCc3n4c(nn3)CCCCC4)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C1CCn2c(CC1)nnc2CNCc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H31N5S/c1-2-4-19-25-26-20(27(19)5-3-1)13-23-12-18-14-28-21(24-18)22-9-15-6-16(10-22)8-17(7-15)11-22/h14-17,23H,1-13H2
• InChIKey: GWVSBTIYDJOQCI-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,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• IUPAC传统名: {[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine
• 别名: 1-[2-(1-adamantyl)-1,3-thiazol-4-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.752211
• LogD (pH = 7.4): 3.170572
• Log P: 3.179645
• 摩尔折射率: 112.7228 cm^3
• 极化性: 43.3086 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: 2.52
• LOG S: -3.24
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5