2-methoxy-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethan-1-one

• ChemBase编号: 513000
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C(=O)C(c1ccccc1)OC)C2)C(=O)N1CCOCC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H29N5O4/c1-34-24(19-7-3-2-4-8-19)26(33)30-12-10-22-21(18-30)23(25(32)29-13-15-35-16-14-29)28-31(22)17-20-9-5-6-11-27-20/h2-9,11,24H,10,12-18H2,1H3
• InChIKey: CLDQIGIMWCIKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
• 别名: 5-[methoxy(phenyl)acetyl]-3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.062635
• LogD (pH = 7.4): 1.115783
• Log P: 1.1165079
• 摩尔折射率: 141.3919 cm^3
• 极化性: 49.598896 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5