N-{1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 744821
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H27N5O3/c1-26-19-5-3-2-4-16(19)14-20(26)23(30)27-11-7-18(8-12-27)28-21(6-10-24-28)25-22(29)17-9-13-31-15-17/h2-6,10,14,17-18H,7-9,11-13,15H2,1H3,(H,25,29)
• InChIKey: HOAKSYFDLNUKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.2106919
• LogD (pH = 7.4): 1.2107645
• Log P: 1.210766
• 摩尔折射率: 129.3269 cm^3
• 极化性: 45.38494 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
• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.75
• LOG S: -6.03
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1