1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3-phenylpiperazine

• ChemBase编号: 615054
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCNC(C1)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O/c1-14-20(15(2)25(3)23-14)17-12-19(26(4)24-17)21(28)27-11-10-22-18(13-27)16-8-6-5-7-9-16/h5-9,12,18,22H,10-11,13H2,1-4H3
• InChIKey: DZSMXIYYHOUEKD-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]-3-phenylpiperazine
• IUPAC传统名: 1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1,1',3',5'-tetramethyl-5-[(3-phenylpiperazin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.047955196
• LogD (pH = 7.4): 1.4429251
• Log P: 1.6592785
• 摩尔折射率: 132.1577 cm^3
• 极化性: 42.54627 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 0.2
• LOG S: -3.44
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 3