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

• ChemBase编号: 414150
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(scc1CN(C(=O)CCn1ncc(c1)C)C)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-14-10-19-22(11-14)9-8-17(23)21(2)12-16-13-24-18(20-16)15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: PMEGQOBDZYKGQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.75921
• LogD (pH = 7.4): 2.759438
• Log P: 2.759441
• 摩尔折射率: 116.8026 cm^3
• 极化性: 36.95636 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.77
• LOG S: -4.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6