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

• ChemBase编号: 722317
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)NCc2n(nc(c2)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C16H22N4O3/c1-12-7-14(19(2)18-12)9-17-16(21)13-8-15(23-11-13)10-20-3-5-22-6-4-20/h7-8,11H,3-6,9-10H2,1-2H3,(H,17,21)
• InChIKey: SQAFLEYZTVNFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.897344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29736963
• LogD (pH = 7.4): 0.028194267
• Log P: 0.0344096
• 摩尔折射率: 98.0262 cm^3
• 极化性: 32.534542 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.56
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5