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

• ChemBase编号: 369703
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(ncs1)c1ccccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-13-16(14(2)23(3)22-13)9-10-18(24)20-11-17-19(21-12-25-17)15-7-5-4-6-8-15/h4-8,12H,9-11H2,1-3H3,(H,20,24)
• InChIKey: OXFMXMVQOPFVAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.28741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7773182
• LogD (pH = 7.4): 2.7798367
• Log P: 2.7798688
• 摩尔折射率: 111.6994 cm^3
• 极化性: 39.307926 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: 2.2
• LOG S: -3.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6