N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 539528
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CNCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H22N4O/c1-21(8-6-13-10-19-20-11-13)17(22)15-4-2-3-14(9-15)16-5-7-18-12-16/h2-4,9-11,16,18H,5-8,12H2,1H3,(H,19,20)
• InChIKey: LJZKABXDZPWCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.295753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.911906
• LogD (pH = 7.4): -1.7118565
• Log P: 1.3270066
• 摩尔折射率: 88.7278 cm^3
• 极化性: 33.168076 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.18
• LOG S: -2.84
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5