1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 316841
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5O2/c24-15-11-22(9-10-23(12-15)14-3-6-19-7-4-14)13-16-1-2-18(25-16)17-5-8-20-21-17/h1-8,15,24H,9-13H2,(H,20,21)
• InChIKey: WWNGILQNYXLSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.185781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4099307
• LogD (pH = 7.4): -0.48901302
• Log P: 1.1223824
• 摩尔折射率: 95.6749 cm^3
• 极化性: 37.257084 Å^3
• 极化表面积: 81.42 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.37
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 4