4-{5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 494527
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1nc(c[nH]1)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H32N6O2/c1-19-16-26-23(27-19)18-29-11-9-22-21(17-29)24(25(32)30-12-14-33-15-13-30)28-31(22)10-5-8-20-6-3-2-4-7-20/h2-4,6-7,16H,5,8-15,17-18H2,1H3,(H,26,27)
• InChIKey: JUGRFSRURAAINJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.010311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1065527
• LogD (pH = 7.4): 1.7836871
• Log P: 1.8072758
• 摩尔折射率: 139.8304 cm^3
• 极化性: 48.529488 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.79
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 7