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

• ChemBase编号: 780418
• 分子式: C24H28N6O3S
• 平均质量: 480.58252
• 单一同位素质量: 480.19435979
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C24H28N6O3S/c1-4-33-24(32)29-11-9-28(10-12-29)22(31)19-14-26-30(21(19)17-5-6-17)23-25-8-7-20(27-23)18-13-15(2)34-16(18)3/h7-8,13-14,17H,4-6,9-12H2,1-3H3
• InChIKey: LQBRWCXVAXLENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8910084
• LogD (pH = 7.4): 3.8910153
• Log P: 3.8910153
• 摩尔折射率: 130.921 cm^3
• 极化性: 49.740303 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.99
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4