3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine

• ChemBase编号: 830901
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1n2c(cc1CN1CC(CC1)COCCC)CNCCC2
• Canonical SMILES: CCCOCC1CCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H28N4O/c1-2-8-21-13-14-4-7-19(11-14)12-15-9-16-10-17-5-3-6-20(16)18-15/h9,14,17H,2-8,10-13H2,1H3
• InChIKey: GACIHZMKKKFYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• IUPAC传统名: 3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• 别名: 2-{[3-(propoxymethyl)-1-pyrrolidinyl]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): -4.359675
• LogD (pH = 7.4): -1.0347633
• Log P: 0.6888645
• 摩尔折射率: 96.8701 cm^3
• 极化性: 33.27662 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -0.46
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6