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

• ChemBase编号: 508739
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccs1)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-14-16(15-6-4-3-5-7-15)22-23(2)17(14)21-18(26)24-9-11-25(12-10-24)19-20-8-13-27-19/h3-8,13H,9-12H2,1-2H3,(H,21,26)
• InChIKey: OCPRXCXFWMJRFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4678905
• LogD (pH = 7.4): 3.4696705
• Log P: 3.4696934
• 摩尔折射率: 118.5835 cm^3
• 极化性: 40.924225 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3