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

• ChemBase编号: 762751
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H26N6O3/c1-16(31)28-11-13-29(14-12-28)23(32)19-15-26-30(22(19)17-7-8-17)24-25-10-9-20(27-24)18-5-3-4-6-21(18)33-2/h3-6,9-10,15,17H,7-8,11-14H2,1-2H3
• InChIKey: BMESDLGQLTUJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-cyclopropyl-1-[4-(2-methoxyphenyl)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-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6850746
• LogD (pH = 7.4): 1.6850814
• Log P: 1.6850814
• 摩尔折射率: 123.7936 cm^3
• 极化性: 47.51863 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.35
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4