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

• ChemBase编号: 540719
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C20H27N5O3S/c1-13(2)19-22-16(12-29-19)20(27)24-8-4-15(5-9-24)25-17(3-7-21-25)23-18(26)14-6-10-28-11-14/h3,7,12-15H,4-6,8-11H2,1-2H3,(H,23,26)
• InChIKey: ZAJTWXPJCPYQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-(1-{1-[(2-isopropyl-1,3-thiazol-4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.379481
• LogD (pH = 7.4): 1.3795553
• Log P: 1.3795567
• 摩尔折射率: 121.9447 cm^3
• 极化性: 41.739807 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4