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

• ChemBase编号: 350632
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nn3c(c2)CNCCC3)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H28N6O/c1-22-10-6-20-18(22)17(25)14-3-8-23(9-4-14)13-15-11-16-12-19-5-2-7-24(16)21-15/h6,10-11,14,17,19,25H,2-5,7-9,12-13H2,1H3
• InChIKey: VOQQLBSLDXLREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[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: 13.328715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.932255
• LogD (pH = 7.4): -1.714677
• Log P: -0.3157785
• 摩尔折射率: 109.0825 cm^3
• 极化性: 37.69114 Å^3
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.17
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 4