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

• ChemBase编号: 314412
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(=O)N(CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-24-17-29(14-22-12-27-28-25(22)21-6-2-1-3-7-21)15-23(32-18-19-8-9-19)16-30(24)13-20-5-4-10-26-11-20/h1-7,10-12,19,23H,8-9,13-18H2,(H,27,28)
• InChIKey: PERAJMXILKXUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-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): 1.0728889
• LogD (pH = 7.4): 2.3867145
• Log P: 2.4989398
• 摩尔折射率: 123.8949 cm^3
• 极化性: 49.00933 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: 3.41
• LOG S: -2.23
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8