1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole

• ChemBase编号: 481800
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nn(c3c2cc(cc3)C)C)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1ccnc1c1cc3n(n1)CCNC3)nn2C
• InChI: InChI=1S/C19H21N7/c1-13-3-4-18-15(9-13)17(22-24(18)2)12-25-7-6-21-19(25)16-10-14-11-20-5-8-26(14)23-16/h3-4,6-7,9-10,20H,5,8,11-12H2,1-2H3
• InChIKey: NCHSWNSVFAORIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1H-indazole
• IUPAC传统名: 1,5-dimethyl-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]indazole
• 别名: 2-{1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38306913
• LogD (pH = 7.4): 1.421761
• Log P: 1.9898618
• 摩尔折射率: 133.0617 cm^3
• 极化性: 39.669548 Å^3
• 极化表面积: 65.49 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.33
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 3