N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 786058
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)C4COCC4)ccn3)CC1)ccs2
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H26N6O2S/c1-14-17(25-9-11-29-20(25)22-14)12-24-7-3-16(4-8-24)26-18(2-6-21-26)23-19(27)15-5-10-28-13-15/h2,6,9,11,15-16H,3-5,7-8,10,12-13H2,1H3,(H,23,27)
• InChIKey: LENWLOWKNWDTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7021279
• LogD (pH = 7.4): 0.0061409757
• Log P: 0.4831073
• 摩尔折射率: 135.0605 cm^3
• 极化性: 42.326256 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.43
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 5