1-(4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 345456
• 分子式: C23H26N6O2S
• 平均质量: 450.55654
• 单一同位素质量: 450.1837951
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C23H26N6O2S/c1-14-12-18(15(2)32-14)20-6-7-24-23(26-20)29-21(17-4-5-17)19(13-25-29)22(31)28-10-8-27(9-11-28)16(3)30/h6-7,12-13,17H,4-5,8-11H2,1-3H3
• InChIKey: WWHAFAIUUZWURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)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-dimethylthiophen-3-yl)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-dimethyl-3-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9149094
• LogD (pH = 7.4): 2.914916
• Log P: 2.9149163
• 摩尔折射率: 124.5488 cm^3
• 极化性: 47.189804 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4