N,N-diethyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase编号: 402949
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC(=O)N(CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C26H37N5O3/c1-3-29(4-2)24(32)20-28-14-12-23-22(19-28)25(26(33)30-15-17-34-18-16-30)27-31(23)13-8-11-21-9-6-5-7-10-21/h5-7,9-10H,3-4,8,11-20H2,1-2H3
• InChIKey: YFZDPGQBFNMWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: N,N-diethyl-2-[3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1340984
• LogD (pH = 7.4): 1.8076404
• Log P: 1.8287448
• 摩尔折射率: 145.5419 cm^3
• 极化性: 50.775944 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.1
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7