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

• ChemBase编号: 821451
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)SC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cccnc1SC
• InChI: InChI=1S/C18H25N5OS/c1-3-8-22-9-5-10-23-15(13-22)11-14(21-23)12-20-17(24)16-6-4-7-19-18(16)25-2/h4,6-7,11H,3,5,8-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ZINCMPRTMGJDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.250712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0168624
• LogD (pH = 7.4): 0.7209828
• Log P: 1.9155325
• 摩尔折射率: 114.5316 cm^3
• 极化性: 39.01687 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6