3,5-dimethyl-1-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 780064
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)24(21-12)14-6-8-23(11-14)18(25)16-10-15(19-20-16)17-5-4-7-22(17)3/h4-5,7,9-10,14H,6,8,11H2,1-3H3,(H,19,20)
• InChIKey: MSCSZKCTQNUZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.346418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2579347
• LogD (pH = 7.4): 1.255974
• Log P: 1.2607746
• 摩尔折射率: 108.0921 cm^3
• 极化性: 36.95007 Å^3
• 极化表面积: 71.74 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: 1.54
• LOG S: -2.98
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3