N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N,1-bis(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 590533
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nn(cc1)C(C)C)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccn(n1)C(C)C)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)24(20(26)18-10-11-25(23-18)15(3)4)13-17-12-19(22-21-17)16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3,(H,21,22)
• InChIKey: TZZVPAOCTKJQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N,1-bis(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-diisopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]pyrazole-3-carboxamide
• 别名: N,1-diisopropyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.513914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3090203
• LogD (pH = 7.4): 3.309037
• Log P: 3.30907
• 摩尔折射率: 114.5875 cm^3
• 极化性: 40.136395 Å^3
• 极化表面积: 66.81 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: 1.72
• LOG S: -3.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6