1-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 355363
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H25F2N5O/c1-13-5-6-14(18(21)17(13)20)11-25-7-4-8-26-16(12-25)9-15(23-26)10-22-19(27)24(2)3/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,22,27)
• InChIKey: KLCDEXVNOPBFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(2,3-difluoro-4-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.3309145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09023033
• LogD (pH = 7.4): 1.5927718
• Log P: 1.8141304
• 摩尔折射率: 112.2297 cm^3
• 极化性: 37.510757 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4