N-{1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 720998
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H27N5O3/c1-26-14-19(18-4-2-3-5-20(18)26)23(30)27-11-7-17(8-12-27)28-21(6-10-24-28)25-22(29)16-9-13-31-15-16/h2-6,10,14,16-17H,7-9,11-13,15H2,1H3,(H,25,29)
• InChIKey: RENVESKHUDHCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(1-methylindole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(1-methyl-1H-indol-3-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2906908
• LogD (pH = 7.4): 1.2907635
• Log P: 1.2907648
• 摩尔折射率: 129.4494 cm^3
• 极化性: 45.38491 Å^3
• 极化表面积: 81.39 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -6.18
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4