6-(benzyloxy)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 509585
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C28H29N5O2/c34-27-20-32(17-25-15-30-31-28(25)24-11-5-2-6-12-24)18-26(35-21-22-8-3-1-4-9-22)19-33(27)16-23-10-7-13-29-14-23/h1-15,26H,16-21H2,(H,30,31)
• InChIKey: FWUULVKJMHBRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9883101
• LogD (pH = 7.4): 3.3236318
• Log P: 3.4428356
• 摩尔折射率: 136.5655 cm^3
• 极化性: 53.82393 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: 4.29
• LOG S: -2.96
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8