4-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 714106
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CC(C1)c1ccncc1)C)C
• InChI: InChI=1S/C19H22N6O/c1-12-18(13(2)23(3)21-12)16-9-17(24(4)22-16)19(26)25-10-15(11-25)14-5-7-20-8-6-14/h5-9,15H,10-11H2,1-4H3
• InChIKey: MYUXYPOPJRCRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 1,1',3',5'-tetramethyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57950085
• LogD (pH = 7.4): 0.69314194
• Log P: 0.6948566
• 摩尔折射率: 122.3704 cm^3
• 极化性: 38.2761 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -1.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3