methyl 4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 337348
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)17-13-18(22(3)21-17)19(25)24-11-9-23(10-12-24)16-7-5-15(6-8-16)20(26)27-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: DKIJZSRLOWCUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-[4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7356024
• LogD (pH = 7.4): 2.735707
• Log P: 2.7357085
• 摩尔折射率: 116.0775 cm^3
• 极化性: 38.992992 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5