(3R)-3-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 628001
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c(c2nc(sc2)C)nn(c1[C@@H]1NCc2c(C1)cccc2)CCCC
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1NCc2c(C1)cccc2)c1csc(n1)C
• InChI: InChI=1S/C19H23N5S/c1-3-4-9-24-19(22-18(23-24)17-12-25-13(2)21-17)16-10-14-7-5-6-8-15(14)11-20-16/h5-8,12,16,20H,3-4,9-11H2,1-2H3/t16-/m1/s1
• InChIKey: LNIOPWHINMKSCU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[2-butyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-[1-butyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5823064
• LogD (pH = 7.4): 3.947258
• Log P: 4.0938706
• 摩尔折射率: 122.9398 cm^3
• 极化性: 39.205105 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: 3.31
• LOG S: -3.6
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5