3-propyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 462180
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)Cc2cnccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C1CCCc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-2-7-19-14-21(26-25-19)23(28)27(16-17-8-6-13-24-15-17)22-12-5-10-18-9-3-4-11-20(18)22/h3-4,6,8-9,11,13-15,22H,2,5,7,10,12,16H2,1H3,(H,25,26)
• InChIKey: CHFYJYGPAXDCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-(3-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.754825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9195821
• LogD (pH = 7.4): 3.9890869
• Log P: 3.9919648
• 摩尔折射率: 111.5642 cm^3
• 极化性: 42.107594 Å^3
• 极化表面积: 61.88 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: 2.96
• LOG S: -3.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6