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

• ChemBase编号: 641590
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H23N5O/c1-4-11-23-15(2)18(13-21-23)19(25)22(3)14-16-6-8-17(9-7-16)24-12-5-10-20-24/h5-10,12-13H,4,11,14H2,1-3H3
• InChIKey: BDYJAJHIZHSOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-1-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-1-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-4-carboxamide
• 别名: N,5-dimethyl-1-propyl-N-[4-(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): 2.5881805
• LogD (pH = 7.4): 2.5882804
• Log P: 2.5882816
• 摩尔折射率: 111.2298 cm^3
• 极化性: 37.530937 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.0
• LOG S: -3.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6