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

• ChemBase编号: 604618
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)CCc1c(ncs1)C)C)C
• Canonical SMILES: O=C(N(C(c1n[nH]c(c1)c1ccccc1)C)C)CCc1scnc1C
• InChI: InChI=1S/C19H22N4OS/c1-13-18(25-12-20-13)9-10-19(24)23(3)14(2)16-11-17(22-21-16)15-7-5-4-6-8-15/h4-8,11-12,14H,9-10H2,1-3H3,(H,21,22)
• InChIKey: XKMDKWGBHWJAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8643174
• LogD (pH = 7.4): 2.8646538
• Log P: 2.8646944
• 摩尔折射率: 100.6056 cm^3
• 极化性: 39.455 Å^3
• 极化表面积: 61.88 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: 2.29
• LOG S: -3.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6