1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}azepane

• ChemBase编号: 455958
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)N1CCCCCC1
• InChI: InChI=1S/C19H21N5O2/c1-14-15(18(25)23-10-4-2-3-5-11-23)13-21-24(14)19-20-9-8-16(22-19)17-7-6-12-26-17/h6-9,12-13H,2-5,10-11H2,1H3
• InChIKey: DARPLODSFAYBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}azepane
• IUPAC传统名: 1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}azepane
• 别名: 1-({1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.700142
• LogD (pH = 7.4): 2.7001507
• Log P: 2.700151
• 摩尔折射率: 98.9496 cm^3
• 极化性: 37.70839 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3