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

• ChemBase编号: 690589
• 分子式: C19H28N6O2S
• 平均质量: 404.52962
• 单一同位素质量: 404.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H28N6O2S/c1-23(2)19-20-11-16(28-19)12-24-8-4-15(5-9-24)25-17(3-7-21-25)22-18(26)14-6-10-27-13-14/h3,7,11,14-15H,4-6,8-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ZZBHARXOLYQJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-[1-(1-{[2-(dimethylamino)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2439972
• LogD (pH = 7.4): 0.5167221
• Log P: 1.1952572
• 摩尔折射率: 122.0315 cm^3
• 极化性: 41.51135 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.21
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5