2-(morpholin-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 650152
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O2/c25-19(17-4-1-2-5-18(17)23-8-10-26-11-9-23)21-13-15-12-16-14-20-6-3-7-24(16)22-15/h1-2,4-5,12,20H,3,6-11,13-14H2,(H,21,25)
• InChIKey: HMOWHDBPQUOLQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.099911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3478658
• LogD (pH = 7.4): -0.71936625
• Log P: 0.5376954
• 摩尔折射率: 112.5519 cm^3
• 极化性: 37.96113 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.57
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4