N,1,3-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 739315
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C17H19N5O/c1-13-16(12-21(3)19-13)17(23)20(2)11-14-6-4-7-15(10-14)22-9-5-8-18-22/h4-10,12H,11H2,1-3H3
• InChIKey: JJJOSEGCZDKXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: N,1,3-trimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6405586
• LogD (pH = 7.4): 1.6407576
• Log P: 1.6407601
• 摩尔折射率: 101.399 cm^3
• 极化性: 33.845673 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.26
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4