1-benzyl-5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 490385
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)Cc1nc2n(c1)ccs2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C23H24N6O2S/c1-26(2)22(31)21-18-15-27(20(30)12-17-14-28-10-11-32-23(28)24-17)9-8-19(18)29(25-21)13-16-6-4-3-5-7-16/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3
• InChIKey: UDQNHVZOOCWQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7355
• LogD (pH = 7.4): 1.7489222
• Log P: 1.749096
• 摩尔折射率: 145.9895 cm^3
• 极化性: 45.971043 Å^3
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.72
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 5