{1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 668042
• 分子式: C21H21N5O2S
• 平均质量: 407.48874
• 单一同位素质量: 407.14159594
• SMILES: n12c(C(=O)N3Cc4c(n(nc4CO)C)CC3)csc1nc(c2)c1ccc(cc1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H21N5O2S/c1-13-3-5-14(6-4-13)16-10-26-19(12-29-21(26)22-16)20(28)25-8-7-18-15(9-25)17(11-27)23-24(18)2/h3-6,10,12,27H,7-9,11H2,1-2H3
• InChIKey: YNRYIXLTLDBLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {1-methyl-5-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: (1-methyl-5-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7537663
• LogD (pH = 7.4): 1.7553643
• Log P: 1.7553848
• 摩尔折射率: 135.1743 cm^3
• 极化性: 42.94433 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.974773

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.54
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 3