N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 413964
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25N5O/c29-23(19-6-3-10-24-16-19)26-22-7-11-25-28(22)20-8-12-27(13-9-20)21-14-17-4-1-2-5-18(17)15-21/h1-7,10-11,16,20-21H,8-9,12-15H2,(H,26,29)
• InChIKey: KZJBZONHWAHQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8156548
• LogD (pH = 7.4): 0.6338087
• Log P: 2.5042052
• 摩尔折射率: 125.3898 cm^3
• 极化性: 43.009167 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4