N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 539650
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1([nH]nc(c1)C)CN1CC(OCC1)CCNC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NCCC1OCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H30N4O2/c1-14-11-16(21-20-14)12-22-9-10-24-17(13-22)7-8-19-18(23)15-5-3-2-4-6-15/h11,15,17H,2-10,12-13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: YFVRLIBTHYFMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide
• 别名: N-(2-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]morpholin-2-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.567601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7175564
• LogD (pH = 7.4): 1.2912977
• Log P: 1.3067893
• 摩尔折射率: 94.963 cm^3
• 极化性: 36.65174 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.95
• LOG S: -2.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6