N,N-dimethyl-2-{[3-(pyridin-3-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 781908
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)19(27)24-9-4-10-25-17(14-24)11-16(22-25)13-21-18(26)7-6-15-5-3-8-20-12-15/h3,5,8,11-12H,4,6-7,9-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: MOBPMAMIHSHQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(pyridin-3-yl)propanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[3-(pyridin-3-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(3-pyridin-3-ylpropanoyl)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: 15.158234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5129777
• LogD (pH = 7.4): -0.4223601
• Log P: -0.42103752
• 摩尔折射率: 113.5803 cm^3
• 极化性: 38.928978 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: -0.73
• LOG S: -1.29
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5