1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 336367
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCC(=CC1)c1ccccc1)C)C
• InChI: InChI=1S/C22H25N5O/c1-15-21(16(2)25(3)23-15)19-14-20(26(4)24-19)22(28)27-12-10-18(11-13-27)17-8-6-5-7-9-17/h5-10,14H,11-13H2,1-4H3
• InChIKey: VWBBDYCMZNTGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1,1',3',5'-tetramethyl-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.570191
• LogD (pH = 7.4): 2.5712042
• Log P: 2.571217
• 摩尔折射率: 134.6011 cm^3
• 极化性: 42.70235 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.28
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3