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

• ChemBase编号: 482235
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)CCn1c(=O)cccc1C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N5O2/c1-3-9-23-10-5-11-25-18(15-23)13-17(22-25)14-21-19(26)8-12-24-16(2)6-4-7-20(24)27/h4,6-7,13H,3,5,8-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: DSEUYPDZMZMOND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.474355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4948072
• LogD (pH = 7.4): -0.75724113
• Log P: 0.43730828
• 摩尔折射率: 119.847 cm^3
• 极化性: 40.36464 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7