4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol

• ChemBase编号: 359216
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2nn3c(c2)CN(Cc2ccc(cc2)O)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: Oc1ccc(cc1)CN1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H23N5O/c1-25-21-6-3-2-5-19(21)23-22(25)20-13-17-15-26(11-4-12-27(17)24-20)14-16-7-9-18(28)10-8-16/h2-3,5-10,13,28H,4,11-12,14-15H2,1H3
• InChIKey: IUBGDLNXDJITRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol
• IUPAC传统名: 4-{[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}phenol
• 别名: 4-{[2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.494176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4996864
• LogD (pH = 7.4): 3.139591
• Log P: 3.4924011
• 摩尔折射率: 131.4083 cm^3
• 极化性: 43.651768 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 3.32
• LOG S: -3.17
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 3