N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 524212
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2nn(cc2C)CC(=O)Nc2cc(nn2C)C2CC2)c(sc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)Cn1cc(c(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C19H23N5OS/c1-11-9-24(22-19(11)15-7-12(2)26-13(15)3)10-18(25)20-17-8-16(14-5-6-14)21-23(17)4/h7-9,14H,5-6,10H2,1-4H3,(H,20,25)
• InChIKey: YXTSYXLZWNSWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethylthiophen-3-yl)-4-methyl-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-[3-(2,5-dimethylthiophen-3-yl)-4-methylpyrazol-1-yl]acetamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2,5-dimethyl-3-thienyl)-4-methyl-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.056097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3599343
• LogD (pH = 7.4): 4.360363
• Log P: 4.360369
• 摩尔折射率: 126.4945 cm^3
• 极化性: 39.790363 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.78
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5