N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 543636
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H24N6O/c1-10-7-11(2)22(20-10)12(3)8-17-16(23)15-13-9-21(4)6-5-14(13)18-19-15/h7,12H,5-6,8-9H2,1-4H3,(H,17,23)(H,18,19)
• InChIKey: UXHHFADIVVRJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.024202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2632692
• LogD (pH = 7.4): 0.18899004
• Log P: 0.29650512
• 摩尔折射率: 102.3411 cm^3
• 极化性: 33.527596 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4