4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 838929
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nccc1)c1c(CN2CC(CN3CCCC3)(O)COCC2)cccc1
• Canonical SMILES: OC1(COCCN(C1)Cc1ccccc1n1cccn1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-20(15-22-9-3-4-10-22)16-23(12-13-26-17-20)14-18-6-1-2-7-19(18)24-11-5-8-21-24/h1-2,5-8,11,25H,3-4,9-10,12-17H2
• InChIKey: AGHSGYQPYQVLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[2-(pyrazol-1-yl)phenyl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[2-(1H-pyrazol-1-yl)benzyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.284504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.149608
• LogD (pH = 7.4): -0.863213
• Log P: 1.4998364
• 摩尔折射率: 103.4491 cm^3
• 极化性: 40.5707 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.36
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5