2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 596745
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1nn3c(c1)CNCCC3)C)cccc2
• InChI: InChI=1S/C21H28N6O/c1-3-7-20-24-18-8-4-5-9-19(18)27(20)15(2)21(28)23-13-16-12-17-14-22-10-6-11-26(17)25-16/h4-5,8-9,12,15,22H,3,6-7,10-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: SPZLGXCRGDAOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 2-(2-propyl-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 2-(2-propyl-1H-benzimidazol-1-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.576877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5961798
• LogD (pH = 7.4): 0.54441226
• Log P: 1.8154202
• 摩尔折射率: 119.8469 cm^3
• 极化性: 43.146034 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6