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

• ChemBase编号: 452426
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H25N5O/c25-19(14-23-9-6-15-4-1-2-5-16(15)13-23)21-11-17-10-18-12-20-7-3-8-24(18)22-17/h1-2,4-5,10,20H,3,6-9,11-14H2,(H,21,25)
• InChIKey: FVQJQUPKGWGWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.798223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7632198
• LogD (pH = 7.4): -0.9064462
• Log P: 0.44983765
• 摩尔折射率: 109.7295 cm^3
• 极化性: 37.78159 Å^3
• 极化表面积: 62.19 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: 0.61
• LOG S: -2.2
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4