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

• ChemBase编号: 740291
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H18N6OS/c1-9(12-8-21-5-6-23-15(21)17-12)16-14(22)13-10-7-20(2)4-3-11(10)18-19-13/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: URVRCMHKZLCEGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.051317
• LogD (pH = 7.4): 0.40599018
• Log P: 0.5111292
• 摩尔折射率: 101.2274 cm^3
• 极化性: 33.035114 Å^3
• 极化表面积: 78.32 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: 2
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 3