2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid

• ChemBase编号: 780274
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nn3c(c2)CN(CC(=O)O)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: OC(=O)CN1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-20-15-6-3-2-5-13(15)18-17(20)14-9-12-10-21(11-16(23)24)7-4-8-22(12)19-14/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: UFYKEDTYPQAABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• IUPAC传统名: [2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]acetic acid
• 别名: [2-(1-methyl-1H-benzimidazol-2-yl)-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: 1.4806219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.179997
• LogD (pH = 7.4): -1.2017086
• Log P: -1.1750648
• 摩尔折射率: 110.8994 cm^3
• 极化性: 35.764267 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -4.54
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3