4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide

• ChemBase编号: 500183
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2nc(cs2)C)cc1
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-11-15(3)23(22-13)17-8-6-16(7-9-17)19(24)20-10-4-5-18-21-14(2)12-25-18/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,24)
• InChIKey: KIBMYONULOZXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.412586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5761664
• LogD (pH = 7.4): 2.577768
• Log P: 2.5777886
• 摩尔折射率: 101.3299 cm^3
• 极化性: 38.410393 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6