6-(cyclopropylmethoxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 551924
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C25H28FN5O2/c26-22-7-5-20(6-8-22)25-21(11-28-29-25)13-30-14-23(33-17-18-3-4-18)15-31(24(32)16-30)12-19-2-1-9-27-10-19/h1-2,5-11,18,23H,3-4,12-17H2,(H,28,29)
• InChIKey: YIUGODLLWGIDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.501226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.338618
• LogD (pH = 7.4): 2.5556853
• Log P: 2.6416416
• 摩尔折射率: 124.1113 cm^3
• 极化性: 48.647903 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -2.59
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8