4-[1-(3-phenylpropyl)-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 582804
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ncccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccn1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H31N5O2/c32-26(30-15-17-33-18-16-30)25-23-20-29(19-22-10-4-5-12-27-22)14-11-24(23)31(28-25)13-6-9-21-7-2-1-3-8-21/h1-5,7-8,10,12H,6,9,11,13-20H2
• InChIKey: MHJRTZMNZYDAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-(2-pyridinylmethyl)-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): 2.080149
• LogD (pH = 7.4): 2.5731328
• Log P: 2.5850086
• 摩尔折射率: 140.278 cm^3
• 极化性: 49.04432 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.04
• LOG S: -4.11
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7