N,N-dimethyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 747243
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: c12n(nc(c1)CNC(=O)CSc1ccncc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CSc1ccncc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O2S/c1-22(2)18(26)23-8-3-9-24-15(12-23)10-14(21-24)11-20-17(25)13-27-16-4-6-19-7-5-16/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,20,25)
• InChIKey: ZRENBDQHZNBQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[(pyridin-4-ylthio)acetyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8104729
• LogD (pH = 7.4): -0.70997775
• Log P: -0.7084879
• 摩尔折射率: 116.6628 cm^3
• 极化性: 40.145874 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.82
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5