1-{3-[(3-chlorophenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 578781
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)Cc1nc(sc1)C)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1Cc1csc(n1)C)Cc1cccc(c1)Cl)O
• InChI: InChI=1S/C18H21ClN4OS/c1-3-16(24)10-23-18(9-15-11-25-12(2)20-15)21-17(22-23)8-13-5-4-6-14(19)7-13/h4-7,11,16,24H,3,8-10H2,1-2H3
• InChIKey: KFOIGAYIEKZMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-chlorophenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{3-(3-chlorobenzyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.72729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9587333
• LogD (pH = 7.4): 3.9606085
• Log P: 3.9606326
• 摩尔折射率: 111.9614 cm^3
• 极化性: 38.300644 Å^3
• 极化表面积: 63.83 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.45
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7