3-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 687210
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2)CCc1ccccc1
• InChI: InChI=1S/C25H30N6O2/c32-23(11-10-18-6-2-1-3-7-18)27-22-12-15-26-31(22)19-13-16-30(17-14-19)25(33)24-20-8-4-5-9-21(20)28-29-24/h1-3,6-7,12,15,19H,4-5,8-11,13-14,16-17H2,(H,27,32)(H,28,29)
• InChIKey: POLNUOLXGROHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-phenyl-N-{2-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 3-phenyl-N-{1-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.6650686
• LogD (pH = 7.4): 2.6651943
• Log P: 2.665246
• 摩尔折射率: 139.4167 cm^3
• 极化性: 47.666134 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.332665
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 2.1
• LOG S: -7.51
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5