1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase编号: 836434
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H24N6O/c1-12-8-21-23(9-12)10-13-3-6-22(7-4-13)17(24)16-15-14(2-5-18-16)19-11-20-15/h8-9,11,13,16,18H,2-7,10H2,1H3,(H,19,20)
• InChIKey: PTRBFJWILUAQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(4-methylpyrazol-1-yl)methyl]piperidine
• 别名: 4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1962459
• LogD (pH = 7.4): -0.033549234
• Log P: 0.0722769
• 摩尔折射率: 102.9154 cm^3
• 极化性: 34.854675 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.48
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3