N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 467262
• 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)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)C1NCCc2c1nc[nH]2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H24N6O/c1-23(9-14-11-5-3-2-4-6-12(11)21-22-14)17(24)16-15-13(7-8-18-16)19-10-20-15/h10,16,18H,2-9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: GLNMFXVKCXGPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[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,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887524
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6368856
• LogD (pH = 7.4): 0.52574587
• Log P: 0.63155776
• 摩尔折射率: 92.5243 cm^3
• 极化性: 34.852066 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: 0.04
• LOG S: -2.94
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3