N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 793525
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(oc1)CN1CCOCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-4-23-15(3)18(14(2)21-23)5-6-20-19(24)16-11-17(26-13-16)12-22-7-9-25-10-8-22/h11,13H,4-10,12H2,1-3H3,(H,20,24)
• InChIKey: HDYWHHMBQGTAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.920212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6259472
• LogD (pH = 7.4): 0.95319885
• Log P: 0.959439
• 摩尔折射率: 112.802 cm^3
• 极化性: 37.96084 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.34
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7