1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 655297
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)CC
• InChI: InChI=1S/C18H28N6O/c1-5-22(6-2)16-7-8-23(12-16)18(25)17-10-15(19-20-17)11-24-14(4)9-13(3)21-24/h9-10,16H,5-8,11-12H2,1-4H3,(H,19,20)
• InChIKey: YKNACDQECSQHNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.924449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3002143
• LogD (pH = 7.4): -0.9112776
• Log P: 0.2963365
• 摩尔折射率: 111.4628 cm^3
• 极化性: 37.203354 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.68
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3