2-oxo-6-(propan-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 333859
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-8-24-9-5-10-25-16(13-24)11-15(23-25)12-21-19(26)17-6-7-18(14(2)3)22-20(17)27/h6-7,11,14H,4-5,8-10,12-13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: OTIITGTUSDSGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-(propan-2-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.697349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9586335
• LogD (pH = 7.4): -0.22122085
• Log P: 0.9733745
• 摩尔折射率: 119.2362 cm^3
• 极化性: 40.364635 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.4
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6