N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 528518
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c(C(=O)NCCc3c(n(nc3C)CC)C)cccc1ccn2
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C17H21N5O/c1-4-21-13(3)15(12(2)20-21)9-10-18-17(23)16-7-5-6-14-8-11-19-22(14)16/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)
• InChIKey: HIAZTRVZTIBOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6861925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6238437
• LogD (pH = 7.4): 1.6262041
• Log P: 1.6262343
• 摩尔折射率: 112.5913 cm^3
• 极化性: 33.997276 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.95
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5