1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase编号: 693746
• 分子式: C17H23F2N5O
• 平均质量: 351.3942264
• 单一同位素质量: 351.18706682
• SMILES: c12n(nc(c1)CN1CC=CC1)CCCN(C(=O)[C@@H]1CC(CN1)(F)F)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CC=CC1)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C17H23F2N5O/c18-17(19)9-15(20-12-17)16(25)23-6-3-7-24-14(11-23)8-13(21-24)10-22-4-1-2-5-22/h1-2,8,15,20H,3-7,9-12H2/t15-/m0/s1
• InChIKey: XLXCPANLTKDRKO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-({5-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dihydropyrrole
• 别名: 5-(4,4-difluoro-L-prolyl)-2-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.795742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9316366
• LogD (pH = 7.4): 0.15258989
• Log P: 0.27622002
• 摩尔折射率: 101.9497 cm^3
• 极化性: 34.231407 Å^3
• 极化表面积: 53.4 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: -0.65
• LOG S: -2.52
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3