N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 846024
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(n2c(ccn2)ccc1)C(=O)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C17H17ClN6O/c18-15-4-5-16(22-21-15)23-10-7-12(8-11-23)20-17(25)14-3-1-2-13-6-9-19-24(13)14/h1-6,9,12H,7-8,10-11H2,(H,20,25)
• InChIKey: GRKQJDGUJXCZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.787113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6364181
• LogD (pH = 7.4): 1.6366607
• Log P: 1.6366638
• 摩尔折射率: 109.6661 cm^3
• 极化性: 36.184643 Å^3
• 极化表面积: 75.42 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: 1.32
• LOG S: -2.93
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 3