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

• ChemBase编号: 397485
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(sc(cc1)CN1CC(CN(CC1)CCO)O)c1n[nH]cc1
• Canonical SMILES: OCCN1CCN(CC(C1)O)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H22N4O2S/c20-8-7-18-5-6-19(10-12(21)9-18)11-13-1-2-15(22-13)14-3-4-16-17-14/h1-4,12,20-21H,5-11H2,(H,16,17)
• InChIKey: YILWJDFUOCKEOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.49161813
• Log P: 0.68817234
• 摩尔折射率: 88.0312 cm^3
• 极化性: 35.047405 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.127026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2642229

Provided by Chembridge

• Log P: 0.44
• LOG S: -0.92
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3