2-[5-cyclopropyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 536879
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C25H30N6O2/c1-3-11-29-12-14-30(15-13-29)24(32)21-17-27-31(23(21)18-7-8-18)25-26-10-9-22(28-25)19-5-4-6-20(16-19)33-2/h4-6,9-10,16-18H,3,7-8,11-15H2,1-2H3
• InChIKey: DPJHWZYJOFYTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(4-propylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(4-propylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5549061
• LogD (pH = 7.4): 3.0908337
• Log P: 3.3375175
• 摩尔折射率: 128.795 cm^3
• 极化性: 49.667645 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.13
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4