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

• ChemBase编号: 318762
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(NC(=O)N2CCN(Cc3nc(sc3)C)CC2)n(ncc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc(n1)C)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-15-21-16(14-27-15)13-23-9-11-24(12-10-23)19(26)22-18-7-8-20-25(18)17-5-3-2-4-6-17/h2-8,14H,9-13H2,1H3,(H,22,26)
• InChIKey: HGDARYZTVKGMQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.922698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7072302
• LogD (pH = 7.4): 1.9310429
• Log P: 1.9347944
• 摩尔折射率: 106.7957 cm^3
• 极化性: 40.71594 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4