1-methyl-3-propyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 314370
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N5O/c1-3-6-15-12-17(22(2)21-15)18(24)19-13-14-7-4-8-16(11-14)23-10-5-9-20-23/h4-5,7-12H,3,6,13H2,1-2H3,(H,19,24)
• InChIKey: KCBWKAMIKPFTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.410851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4820404
• LogD (pH = 7.4): 2.4821877
• Log P: 2.4821897
• 摩尔折射率: 105.6077 cm^3
• 极化性: 35.688667 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: 2.12
• LOG S: -3.37
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6