N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 480471
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)CN(C(=O)c1oc(cc1)CN1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-23(14-17-13-22-25(15-17)18-7-3-2-4-8-18)21(26)20-10-9-19(27-20)16-24-11-5-6-12-24/h2-4,7-10,13,15H,5-6,11-12,14,16H2,1H3
• InChIKey: UZKXNWXMDQUPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-(1-pyrrolidinylmethyl)-2-furamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.7893773
• Log P: 2.4089718
• 摩尔折射率: 106.2562 cm^3
• 极化性: 40.383686 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03946235

Provided by Chembridge

• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0