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

• ChemBase编号: 844604
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C23H24N6O3/c1-32-18-4-2-3-17(13-18)20-7-8-24-23(26-20)29-21(16-5-6-16)19(14-25-29)22(31)28-11-9-27(15-30)10-12-28/h2-4,7-8,13-16H,5-6,9-12H2,1H3
• InChIKey: LTJKQDDAGOYXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({5-cyclopropyl-1-[4-(3-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): 1.6363758
• LogD (pH = 7.4): 1.6363826
• Log P: 1.6363827
• 摩尔折射率: 119.3031 cm^3
• 极化性: 45.676292 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: -2.85
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4