3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 818827
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1noc3c1CCCC3)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1noc2c1CCCC2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H29N5O4/c32-25(29-12-14-34-15-13-29)23-20-17-30(26(33)24-19-8-4-5-9-22(19)35-28-24)11-10-21(20)31(27-23)16-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: SXFHZJNKYBQQDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.311318
• LogD (pH = 7.4): 2.3113186
• Log P: 2.3113186
• 摩尔折射率: 142.5139 cm^3
• 极化性: 48.41923 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.58
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 4