N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 425541
• 分子式: C21H23N7OS
• 平均质量: 421.51862
• 单一同位素质量: 421.16847939
• SMILES: c12n(c(c(n1)C)CN1CCC(n3c(NC(=O)c4cnccc4)ccn3)CC1)ccs2
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H23N7OS/c1-15-18(27-11-12-30-21(27)24-15)14-26-9-5-17(6-10-26)28-19(4-8-23-28)25-20(29)16-3-2-7-22-13-16/h2-4,7-8,11-13,17H,5-6,9-10,14H2,1H3,(H,25,29)
• InChIKey: QUPSNYWEKKJSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: N-(1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2009708
• LogD (pH = 7.4): 0.51087177
• Log P: 0.98726475
• 摩尔折射率: 139.5784 cm^3
• 极化性: 43.641422 Å^3
• 极化表面积: 80.35 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.82
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5