4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 365045
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H21N7OS/c1-14-21-16(11-27-14)10-23-6-8-24(9-7-23)18(26)22-15-2-4-17(5-3-15)25-13-19-12-20-25/h2-5,11-13H,6-10H2,1H3,(H,22,26)
• InChIKey: SNSLJEKJUUPCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.488908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92370504
• LogD (pH = 7.4): 1.15507
• Log P: 1.1589837
• 摩尔折射率: 106.7165 cm^3
• 极化性: 39.84495 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.59
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4