5-(4-chlorophenoxy)-4-{3-cyclopropyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 767073
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: c12c(nc(c3c(n(nc3C)C)Oc3ccc(Cl)cc3)[nH]2)n(nc1C1CC1)C
• Canonical SMILES: Clc1ccc(cc1)Oc1n(C)nc(c1c1[nH]c2c(n1)n(nc2C1CC1)C)C
• InChI: InChI=1S/C19H19ClN6O/c1-10-14(19(26(3)23-10)27-13-8-6-12(20)7-9-13)17-21-16-15(11-4-5-11)24-25(2)18(16)22-17/h6-9,11H,4-5H2,1-3H3,(H,21,22)
• InChIKey: VEQISKGJCQSJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)-4-{3-cyclopropyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-(4-chlorophenoxy)-4-{3-cyclopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethylpyrazole
• 别名: 5-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-3-cyclopropyl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.226591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.380139
• LogD (pH = 7.4): 3.3345978
• Log P: 3.3871667
• 摩尔折射率: 134.9601 cm^3
• 极化性: 40.07164 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.18
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4