3-[2-(hydroxymethyl)-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: 468949
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCc1nn3c(c1)CNCCC3)cccc2
• InChI: InChI=1S/C19H24N6O2/c26-13-18-22-16-4-1-2-5-17(16)24(18)9-6-19(27)21-11-14-10-15-12-20-7-3-8-25(15)23-14/h1-2,4-5,10,20,26H,3,6-9,11-13H2,(H,21,27)
• InChIKey: JDOSZDJBMPECLP-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.78
• 极化表面积: 97.0 Å^2

JChem

• 里宾斯基五规则: true
• 质子供体: 3
• LogD (pH = 5.5): -3.4142497
• LogD (pH = 7.4): -1.7364287
• Log P: -0.47868395
• 摩尔折射率: 112.5267 cm^3
• 极化性: 40.1551 Å^3
• 极化表面积: 97.0 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 13.770491
• 质子受体: 5