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

• ChemBase编号: 437787
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c12n(nc(c1)CN1CC=C(c3ccc(cc3)F)CC1)CCCN(C2)CCOC
• Canonical SMILES: COCCN1CCCn2c(C1)cc(n2)CN1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-28-14-13-25-9-2-10-27-22(17-25)15-21(24-27)16-26-11-7-19(8-12-26)18-3-5-20(23)6-4-18/h3-7,15H,2,8-14,16-17H2,1H3
• InChIKey: AEDQEPUOTAVNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{[5-(2-methoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{[5-(2-methoxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 2-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-5-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71669626
• LogD (pH = 7.4): 1.9395926
• Log P: 2.429784
• 摩尔折射率: 123.04 cm^3
• 极化性: 42.351482 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.24
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6