1-(2,3-dihydro-1H-inden-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase编号: 313752
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNC1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N5/c1-3-17-5-6-21(13-18(17)4-1)26-11-7-19(8-12-26)24-15-20-14-22-16-23-9-2-10-27(22)25-20/h5-6,13-14,19,23-24H,1-4,7-12,15-16H2
• InChIKey: PDGZBWOSKSQUNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2534637
• LogD (pH = 7.4): 0.11882162
• Log P: 2.3333232
• 摩尔折射率: 122.5399 cm^3
• 极化性: 42.447895 Å^3
• 极化表面积: 45.12 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.69
• 极化表面积: 45.12 Å^2
• 可自由旋转的化学键: 4