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

• ChemBase编号: 583029
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H30N6O/c1-13-8-6-7-9-26(13)16-11-25(12-16)20(27)18-10-17(22-24(18)5)19-14(2)21-23(4)15(19)3/h10,13,16H,6-9,11-12H2,1-5H3
• InChIKey: UPEMLFMRODQWOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 2-methyl-1-{1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• 别名: 1,1',3',5'-tetramethyl-5-{[3-(2-methyl-1-piperidinyl)-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): -0.6289855
• LogD (pH = 7.4): 1.0863607
• Log P: 1.5847945
• 摩尔折射率: 129.4006 cm^3
• 极化性: 41.430317 Å^3
• 极化表面积: 59.19 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: 0.5
• LOG S: -2.33
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3