3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]propanamide

• ChemBase编号: 614622
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(NC(Cc1[nH]nc(c1)C)C)CCc1scnc1C
• InChI: InChI=1S/C14H20N4OS/c1-9(6-12-7-10(2)17-18-12)16-14(19)5-4-13-11(3)15-8-20-13/h7-9H,4-6H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: KAXQPLNXWOTTRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94980323
• LogD (pH = 7.4): 0.9514408
• Log P: 0.95146173
• 摩尔折射率: 80.4767 cm^3
• 极化性: 30.306528 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 0.83
• LOG S: -2.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6