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

• ChemBase编号: 688926
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: n1n2c(cc1CN1CCN(C3Cc4c(C3)cccc4)CCC1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-2-6-19-14-21(13-18(19)5-1)26-9-4-8-25(11-12-26)17-20-15-22-16-23-7-3-10-27(22)24-20/h1-2,5-6,15,21,23H,3-4,7-14,16-17H2
• InChIKey: DYWJLOGEJUWCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4411383
• LogD (pH = 7.4): -1.4668496
• Log P: 1.8106285
• 摩尔折射率: 122.2667 cm^3
• 极化性: 42.842987 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.07
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 3