N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 358587
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnn2c1CCCC2)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)8-13(15-17-10-19-21(15)3)20-16(23)12-9-18-22-7-5-4-6-14(12)22/h9-11,13H,4-8H2,1-3H3,(H,20,23)
• InChIKey: KCBHWHWBNUFNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.87447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5303167
• LogD (pH = 7.4): 1.5303938
• Log P: 1.5303961
• 摩尔折射率: 111.6642 cm^3
• 极化性: 32.97248 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.67
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5