1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 715067
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H31N5/c1-2-5-19(6-3-1)21-20(15-23-24-21)17-26-12-4-11-25(13-14-26)16-18-7-9-22-10-8-18/h7-10,15,19H,1-6,11-14,16-17H2,(H,23,24)
• InChIKey: SYKKOGJLHLMFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.783404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20305386
• LogD (pH = 7.4): 1.5578239
• Log P: 2.877579
• 摩尔折射率: 107.453 cm^3
• 极化性: 41.295315 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.42
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5