N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

• ChemBase编号: 495485
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)NCCC2OCCN(Cc3cn(nc3)C)C2)cscc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOC(C1)CCNC(=O)c1cscc1
• InChI: InChI=1S/C16H22N4O2S/c1-19-9-13(8-18-19)10-20-5-6-22-15(11-20)2-4-17-16(21)14-3-7-23-12-14/h3,7-9,12,15H,2,4-6,10-11H2,1H3,(H,17,21)
• InChIKey: QSOBNKUHFVKTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• IUPAC传统名: N-(2-{4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• 别名: N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.960972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04929759
• LogD (pH = 7.4): 0.85892314
• Log P: 0.9002082
• 摩尔折射率: 102.2841 cm^3
• 极化性: 34.401478 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6