{1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol

• ChemBase编号: 648342
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H30N6O/c26-15-16-5-1-2-8-23(16)9-4-10-24-12-7-21-19(24)18-13-17-14-20-6-3-11-25(17)22-18/h7,12-13,16,20,26H,1-6,8-11,14-15H2
• InChIKey: RHGOCQCBWIPYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]piperidin-2-yl}methanol
• 别名: (1-{3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]propyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.8777847
• LogD (pH = 7.4): -3.0854406
• Log P: 0.5823527
• 摩尔折射率: 124.5534 cm^3
• 极化性: 40.218246 Å^3
• 极化表面积: 71.14 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.2
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 6