N,N-dimethyl-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 317706
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1n[nH]c(c1)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H22N4O/c1-12-4-6-13(7-5-12)15-10-16(19-18-15)17(22)21-9-8-14(11-21)20(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: OZIZQUZCDYUHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 10.092571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0872837
• LogD (pH = 7.4): 0.5822551
• Log P: 1.756973
• 摩尔折射率: 88.8858 cm^3
• 极化性: 34.54344 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.98
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3