5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 696413
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H23N3OS/c1-13-4-8-15(9-5-13)23-11-3-10-21(2)18(22)17-12-16(19-20-17)14-6-7-14/h4-5,8-9,12,14H,3,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: SWPXHLSKVQBQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.281241
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4841332
• LogD (pH = 7.4): 3.4835877
• Log P: 3.4841444
• 摩尔折射率: 97.392 cm^3
• 极化性: 36.46155 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7