ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 588730
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H29N5O4/c1-3-35-25(33)18-11-14-30(15-12-18)24(32)20-16-28-31(23(20)17-8-9-17)26-27-13-10-21(29-26)19-6-4-5-7-22(19)34-2/h4-7,10,13,16-18H,3,8-9,11-12,14-15H2,1-2H3
• InChIKey: SKDMORODCCCDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1868732
• LogD (pH = 7.4): 3.18688
• Log P: 3.18688
• 摩尔折射率: 131.3719 cm^3
• 极化性: 50.758617 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.99
• LOG S: -6.96
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5