N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 690724
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H20N6O/c1-21(7-12-9-3-2-4-10(9)19-20-12)15(22)14-13-11(5-6-16-14)17-8-18-13/h8,14,16H,2-7H2,1H3,(H,17,18)(H,19,20)
• InChIKey: MKJQHLCEKVOLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887508
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5260224
• LogD (pH = 7.4): -0.36339146
• Log P: -0.25757957
• 摩尔折射率: 83.3223 cm^3
• 极化性: 31.180145 Å^3
• 极化表面积: 89.7 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: 3
• Log P: -1.08
• LOG S: -1.78
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3