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

• ChemBase编号: 788380
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H21ClN6O/c18-15-4-5-16(22-21-15)23-9-6-12(7-10-23)20-17(25)13-11-19-24-8-2-1-3-14(13)24/h4-5,11-12H,1-3,6-10H2,(H,20,25)
• InChIKey: MLYOXQBTLWONHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3074759
• LogD (pH = 7.4): 1.3077021
• Log P: 1.307705
• 摩尔折射率: 111.3152 cm^3
• 极化性: 35.890945 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.824394
• 质子受体: 5