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

• ChemBase编号: 525642
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(oc1)CN1CCOCC1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H26N4O3/c1-13-8-14(2)22(20-13)15(3)10-19-18(23)16-9-17(25-12-16)11-21-4-6-24-7-5-21/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: WOUXACXXXQZBKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47390074
• LogD (pH = 7.4): 0.8015481
• Log P: 0.8077926
• 摩尔折射率: 107.1936 cm^3
• 极化性: 36.205574 Å^3
• 极化表面积: 72.53 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: 0.71
• LOG S: -2.33
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6