N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 653501
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1n(cc(c1)CCN(C(=O)c1ccc(N2CCCC2)cc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(cc1)N1CCCC1)C
• InChI: InChI=1S/C18H24N4O/c1-20(12-9-15-13-19-21(2)14-15)18(23)16-5-7-17(8-6-16)22-10-3-4-11-22/h5-8,13-14H,3-4,9-12H2,1-2H3
• InChIKey: AGBOYQHIVHGMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(pyrrolidin-1-yl)benzamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.220327
• LogD (pH = 7.4): 2.226001
• Log P: 2.226074
• 摩尔折射率: 105.1704 cm^3
• 极化性: 34.62018 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5