4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 556315
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H27N5O2/c25-19(17-12-20-22-18(17)15-6-2-1-3-7-15)23-9-5-11-26-16(13-23)14-24-10-4-8-21-24/h4,8,10,12,15-16H,1-3,5-7,9,11,13-14H2,(H,20,22)
• InChIKey: OJKAYWOQUNVRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 11.187499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9508622
• LogD (pH = 7.4): 1.9510286
• Log P: 1.9511019
• 摩尔折射率: 111.0134 cm^3
• 极化性: 37.655437 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4