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

• ChemBase编号: 470706
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3/c1-16(2)13(21)14-7-10-6-11-8-17(9-12(19)20)4-3-5-18(11)15-10/h6H,3-5,7-9H2,1-2H3,(H,14,21)(H,19,20)
• InChIKey: GJIMYBYRVHIFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4243368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9522047
• LogD (pH = 7.4): -3.99842
• Log P: -3.95184
• 摩尔折射率: 88.2277 cm^3
• 极化性: 29.212019 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -3.79
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4