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

• ChemBase编号: 856043
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H25N5O3S/c1-13-21-15(12-28-13)10-18(25)23-7-3-16(4-8-23)24-17(2-6-20-24)22-19(26)14-5-9-27-11-14/h2,6,12,14,16H,3-5,7-11H2,1H3,(H,22,26)
• InChIKey: GZYJRTCHXGEVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.11476871
• LogD (pH = 7.4): 0.116181485
• Log P: 0.11619996
• 摩尔折射率: 116.7947 cm^3
• 极化性: 40.102093 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: 0.87
• LOG S: -4.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5