5-methyl-1-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 767174
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1ccc(n2nccc2)cc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-3-10-22-14(2)17(13-21-22)18(24)19-12-15-5-7-16(8-6-15)23-11-4-9-20-23/h4-9,11,13H,3,10,12H2,1-2H3,(H,19,24)
• InChIKey: IZMQAWIKNPOEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.780919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3645039
• LogD (pH = 7.4): 2.364604
• Log P: 2.3646054
• 摩尔折射率: 106.3331 cm^3
• 极化性: 35.688805 Å^3
• 极化表面积: 64.74 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: 2.74
• LOG S: -3.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6