N-(1-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 390701
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C22H24N4O3S/c1-16-2-4-19(5-3-16)29-20-6-9-25(10-7-20)21(27)14-26-13-18(12-23-26)24-22(28)17-8-11-30-15-17/h2-5,8,11-13,15,20H,6-7,9-10,14H2,1H3,(H,24,28)
• InChIKey: CSCRAHPBBVXZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-(1-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.243098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5574412
• LogD (pH = 7.4): 2.5574572
• Log P: 2.5574582
• 摩尔折射率: 128.3263 cm^3
• 极化性: 43.84905 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6