1-(4-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 578216
• 分子式: C25H28N6O4
• 平均质量: 476.52762
• 单一同位素质量: 476.21720341
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C25H28N6O4/c1-16(32)29-10-12-30(13-11-29)24(33)20-15-27-31(23(20)17-4-5-17)25-26-9-8-21(28-25)19-14-18(34-2)6-7-22(19)35-3/h6-9,14-15,17H,4-5,10-13H2,1-3H3
• InChIKey: HIPXCQBAKAXXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 2-{4-[(4-acetyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2,5-dimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5274032
• LogD (pH = 7.4): 1.52741
• Log P: 1.5274101
• 摩尔折射率: 130.2568 cm^3
• 极化性: 50.048965 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.13
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4