N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 428271
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: C(=O)(N(C1CC1)Cc1ccc(SC)cc1)c1n[nH]cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1n[nH]cc1)C1CC1
• InChI: InChI=1S/C15H17N3OS/c1-20-13-6-2-11(3-7-13)10-18(12-4-5-12)15(19)14-8-9-16-17-14/h2-3,6-9,12H,4-5,10H2,1H3,(H,16,17)
• InChIKey: QCVNSURNGCFKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2794285
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7795184
• LogD (pH = 7.4): 2.7789588
• Log P: 2.7795274
• 摩尔折射率: 82.8279 cm^3
• 极化性: 31.090353 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5