ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 844760
• 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)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H29N5O4/c1-3-35-25(33)18-7-6-14-30(16-18)24(32)20-15-28-31(23(20)17-10-11-17)26-27-13-12-21(29-26)19-8-4-5-9-22(19)34-2/h4-5,8-9,12-13,15,17-18H,3,6-7,10-11,14,16H2,1-2H3
• InChIKey: IIZRZWNLSOLTOH-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-3-carboxylate
• IUPAC传统名: ethyl 1-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({5-cyclopropyl-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3427808
• LogD (pH = 7.4): 3.3427875
• Log P: 3.3427875
• 摩尔折射率: 131.2179 cm^3
• 极化性: 50.758614 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: 2.97
• LOG S: -5.82
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5