N-{4,5-dimethyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide

• ChemBase编号: 615192
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1CCCC(C1)c1ccn[nH]1)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-11(2)17(24)21-18-16(12(3)13(4)26-18)19(25)23-9-5-6-14(10-23)15-7-8-20-22-15/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,20,22)(H,21,24)
• InChIKey: DZBWJGRZVABFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4,5-dimethyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide
• IUPAC传统名: N-{4,5-dimethyl-3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]thiophen-2-yl}-2-methylpropanamide
• 别名: N-(4,5-dimethyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-thienyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.413838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9670036
• LogD (pH = 7.4): 3.9667666
• Log P: 3.967168
• 摩尔折射率: 105.6861 cm^3
• 极化性: 38.83025 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.78
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4