N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 790658
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(ncc1)C)NC(=O)Cn1nc(c2scc(c2)CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1scc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H22N6O2S/c1-22-17(2-4-19-22)20-18(25)12-24-5-3-15(21-24)16-10-14(13-27-16)11-23-6-8-26-9-7-23/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: ATLSDJFVHSZZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[4-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-methylpyrazol-3-yl)-2-{3-[4-(morpholin-4-ylmethyl)thiophen-2-yl]pyrazol-1-yl}acetamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-2-{3-[4-(4-morpholinylmethyl)-2-thienyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23247673
• LogD (pH = 7.4): 1.2998465
• Log P: 1.3636622
• 摩尔折射率: 126.7513 cm^3
• 极化性: 40.50662 Å^3
• 极化表面积: 77.21 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: 1.49
• LOG S: -3.29
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6