N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 354806
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(c2cc(n(n2)C)C(=O)NCC(n2nc(cc2C)C)C)c(nn(c1C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C19H27N7O/c1-11-8-12(2)26(21-11)13(3)10-20-19(27)17-9-16(23-25(17)7)18-14(4)22-24(6)15(18)5/h8-9,13H,10H2,1-7H3,(H,20,27)
• InChIKey: QTGZXQVCACPPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.62694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1605626
• LogD (pH = 7.4): 1.1643299
• Log P: 1.164378
• 摩尔折射率: 139.3752 cm^3
• 极化性: 40.240334 Å^3
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5