4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde

• ChemBase编号: 783160
• 分子式: C23H23FN6O3
• 平均质量: 450.4655232
• 单一同位素质量: 450.18156685
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H23FN6O3/c1-33-20-5-4-16(12-18(20)24)19-6-7-25-23(27-19)30-21(15-2-3-15)17(13-26-30)22(32)29-10-8-28(14-31)9-11-29/h4-7,12-15H,2-3,8-11H2,1H3
• InChIKey: JRLCMFIWCJYGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7790776
• LogD (pH = 7.4): 1.7790846
• Log P: 1.7790846
• 摩尔折射率: 119.5195 cm^3
• 极化性: 45.374893 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: 1.49
• LOG S: -3.21
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4