N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 570688
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)c1ccc(CN2CCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C18H24N4O/c1-14-11-17(21(2)20-14)12-19-18(23)16-7-5-15(6-8-16)13-22-9-3-4-10-22/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: DAZOYFALZUQLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6436808
• LogD (pH = 7.4): -0.09103801
• Log P: 1.5984609
• 摩尔折射率: 104.1018 cm^3
• 极化性: 34.923065 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5