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

• ChemBase编号: 351607
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-22(18-8-12-28-15-18)24-21-5-9-23-26(21)19-6-10-25(11-7-19)20-13-16-3-1-2-4-17(16)14-20/h1-5,9,18-20H,6-8,10-15H2,(H,24,27)
• InChIKey: YSUVLDDBKUYFNP-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}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3163065
• LogD (pH = 7.4): 0.12867637
• Log P: 2.000048
• 摩尔折射率: 120.8719 cm^3
• 极化性: 41.666153 Å^3
• 极化表面积: 59.39 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: 1.42
• LOG S: -4.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4