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

• ChemBase编号: 469449
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1c(cc(cc1)OC)F)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H33FN4O3/c1-35-23-10-9-22(25(29)18-23)19-31-13-11-26-24(20-31)27(28(34)32-14-16-36-17-15-32)30-33(26)12-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,18H,5,8,11-17,19-20H2,1H3
• InChIKey: LHLNMPBLUQKSRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.981208
• LogD (pH = 7.4): 3.6832662
• Log P: 3.70624
• 摩尔折射率: 149.6367 cm^3
• 极化性: 52.128117 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7