methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate

• ChemBase编号: 585245
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1n2c(cc1CN1CCN(C(=O)OC)CC1)CNCCC2
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H23N5O2/c1-21-14(20)18-7-5-17(6-8-18)11-12-9-13-10-15-3-2-4-19(13)16-12/h9,15H,2-8,10-11H2,1H3
• InChIKey: UDAAOLNYZUMVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine-1-carboxylate
• 别名: methyl 4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.566541
• LogD (pH = 7.4): -1.7757958
• Log P: -0.51593566
• 摩尔折射率: 90.9487 cm^3
• 极化性: 30.828205 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -0.57
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3