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

• ChemBase编号: 369779
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H25N5O2/c1-23(2)20(26)21-12-17-11-18-14-24(7-3-8-25(18)22-17)13-15-4-5-19-16(10-15)6-9-27-19/h4-6,9-11H,3,7-8,12-14H2,1-2H3,(H,21,26)
• InChIKey: PZZBZZYUHDEATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-benzofuran-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[5-(1-benzofuran-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[5-(1-benzofuran-5-ylmethyl)-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: 14.914463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7398255
• LogD (pH = 7.4): 0.86327595
• Log P: 1.1744286
• 摩尔折射率: 115.5968 cm^3
• 极化性: 40.73063 Å^3
• 极化表面积: 66.54 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.75
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4