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

• ChemBase编号: 587086
• 分子式: C22H37N5O3
• 平均质量: 419.56088
• 单一同位素质量: 419.28964007
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)CC(=O)N(CC)CC)C(=O)N1CCOCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C22H37N5O3/c1-5-25(6-2)20(28)16-24-9-8-19-18(15-24)21(23-27(19)10-7-17(3)4)22(29)26-11-13-30-14-12-26/h17H,5-16H2,1-4H3
• InChIKey: VPLCZZHPDOOVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: N,N-diethyl-2-[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-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): 0.28731278
• LogD (pH = 7.4): 0.96085554
• Log P: 0.98195994
• 摩尔折射率: 129.9955 cm^3
• 极化性: 44.957443 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.87
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5