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

• ChemBase编号: 330039
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C(=O)C(c1ccccc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(c1ccccc1)C)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H29N5O3/c1-19(20-7-3-2-4-8-20)25(32)30-12-10-23-22(18-30)24(26(33)29-13-15-34-16-14-29)28-31(23)17-21-9-5-6-11-27-21/h2-9,11,19H,10,12-18H2,1H3
• InChIKey: DGHLOUVLRPCPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylpropan-1-one
• IUPAC传统名: 1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylpropan-1-one
• 别名: 3-(4-morpholinylcarbonyl)-5-(2-phenylpropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6776532
• LogD (pH = 7.4): 1.7308012
• Log P: 1.7315261
• 摩尔折射率: 139.877 cm^3
• 极化性: 48.892036 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.14
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5