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

• ChemBase编号: 401730
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C(C)(C)C)ccn3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-12-16(27-13(2)21-12)17(25)23-10-7-14(8-11-23)24-15(6-9-20-24)22-18(26)19(3,4)5/h6,9,14H,7-8,10-11H2,1-5H3,(H,22,26)
• InChIKey: CDGYZORMBLMPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-(1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6810223
• LogD (pH = 7.4): 1.6811832
• Log P: 1.6811857
• 摩尔折射率: 117.1976 cm^3
• 极化性: 39.817406 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -5.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4