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

• ChemBase编号: 761145
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H26N6O/c1-12-8-13(2)24(22-12)11-18(5-6-18)10-19-17(25)16-14-9-23(3)7-4-15(14)20-21-16/h8H,4-7,9-11H2,1-3H3,(H,19,25)(H,20,21)
• InChIKey: UWLOZDYCMSWNQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1121874
• LogD (pH = 7.4): 0.34040317
• Log P: 0.44827303
• 摩尔折射率: 109.7448 cm^3
• 极化性: 36.479774 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.030022

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.85
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5