3-(4-chlorophenyl)-4-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 610470
• 分子式: C17H15ClN6
• 平均质量: 338.7942
• 单一同位素质量: 338.10467219
• SMILES: c12nc(c3c(n[nH]c3)c3ccc(cc3)Cl)[nH]c1cnn2CC1CC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C17H15ClN6/c18-12-5-3-11(4-6-12)15-13(7-19-23-15)16-21-14-8-20-24(17(14)22-16)9-10-1-2-10/h3-8,10H,1-2,9H2,(H,19,23)(H,21,22)
• InChIKey: YNQWTLGSXLEFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-4-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 3-(4-chlorophenyl)-4-[1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• 别名: 5-[3-(4-chlorophenyl)-1H-pyrazol-4-yl]-1-(cyclopropylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.687858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.434912
• LogD (pH = 7.4): 3.425811
• Log P: 3.4450288
• 摩尔折射率: 114.374 cm^3
• 极化性: 37.24566 Å^3
• 极化表面积: 75.18 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: 3
• 质子供体: 2
• Log P: 3.97
• LOG S: -5.06
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4