1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 545295
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-14-5-6-18(25-14)16-12-17(21-20-16)19(24)23-8-3-7-22(9-10-23)13-15-4-2-11-26-15/h2,4-6,11-12H,3,7-10,13H2,1H3,(H,20,21)
• InChIKey: ZYNPQVBBLUQDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 8.71301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12673377
• LogD (pH = 7.4): 1.8171935
• Log P: 2.0653813
• 摩尔折射率: 103.2175 cm^3
• 极化性: 39.661434 Å^3
• 极化表面积: 65.37 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: 1.47
• LOG S: -3.16
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4