(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol

• ChemBase编号: 662610
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1n2c(cc1CN1CCC(CC1)CO)CNCCC2
• Canonical SMILES: OCC1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H24N4O/c19-11-12-2-6-17(7-3-12)10-13-8-14-9-15-4-1-5-18(14)16-13/h8,12,15,19H,1-7,9-11H2
• InChIKey: QIKMDCRQBLRWNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9546347
• LogD (pH = 7.4): -1.8773139
• Log P: -0.43058038
• 摩尔折射率: 87.5461 cm^3
• 极化性: 29.520678 Å^3
• 极化表面积: 53.32 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: 2
• Log P: -0.94
• LOG S: 0.58
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3