4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 378768
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1c(nc[nH]1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1[nH]cnc1C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H32N6O2/c1-15(2)4-7-27-19-5-6-25(13-18-16(3)22-14-23-18)12-17(19)20(24-27)21(28)26-8-10-29-11-9-26/h14-15H,4-13H2,1-3H3,(H,22,23)
• InChIKey: ZIVVJWYYZFPXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(5-methyl-3H-imidazol-4-yl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-(3-methylbutyl)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3530075
• LogD (pH = 7.4): 0.73125684
• Log P: 0.8073256
• 摩尔折射率: 124.8345 cm^3
• 极化性: 42.708694 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.55
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5