ethyl 1-(4-methoxyphenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 700257
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)c1nncn1C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H28N6O3/c1-4-31-22(29)19-12-24-28(17-7-9-18(30-3)10-8-17)20(19)14-27-11-5-6-16(13-27)21-25-23-15-26(21)2/h7-10,12,15-16H,4-6,11,13-14H2,1-3H3
• InChIKey: ADLVNKOJMIHGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methoxyphenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-methoxyphenyl)-5-{[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(4-methoxyphenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18369424
• LogD (pH = 7.4): 1.6305197
• Log P: 1.8165046
• 摩尔折射率: 120.2276 cm^3
• 极化性: 45.25519 Å^3
• 极化表面积: 87.3 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: 9
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.1
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5