4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid

• ChemBase编号: 560049
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(27)20-11-16-10-17-13-23(8-3-9-24(17)21-16)12-14-4-6-15(7-5-14)18(25)26/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,20,27)(H,25,26)
• InChIKey: XUBXWPUOMAJFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(2-{[(dimethylcarbamoyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]benzoic acid
• 别名: 4-{[2-({[(dimethylamino)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.012957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0037878
• LogD (pH = 7.4): -2.178979
• Log P: -2.00267
• 摩尔折射率: 114.0119 cm^3
• 极化性: 38.70908 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.43
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5