4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 786913
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C19H22N6OS/c1-14-21-17(13-27-14)12-24-7-9-25(10-8-24)19(26)22-16-4-2-3-15(11-16)18-5-6-20-23-18/h2-6,11,13H,7-10,12H2,1H3,(H,20,23)(H,22,26)
• InChIKey: PCQKYQKKJCLDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.914414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4051155
• LogD (pH = 7.4): 1.6273667
• Log P: 1.6310954
• 摩尔折射率: 107.8818 cm^3
• 极化性: 41.378395 Å^3
• 极化表面积: 77.15 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4