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

• ChemBase编号: 617649
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-18-7-8-19-15(12-18)4-2-5-20(19)23-21(26)9-6-16-13-17-14-22-10-3-11-25(17)24-16/h7-8,12-13,20,22H,2-6,9-11,14H2,1H3,(H,23,26)
• InChIKey: ZIADKEKRFGRSDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1993843
• LogD (pH = 7.4): 0.42204165
• Log P: 1.6964518
• 摩尔折射率: 116.4446 cm^3
• 极化性: 40.615696 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.67
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5