1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}azepane

• ChemBase编号: 783186
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CCCCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H27N5O2S/c1-15-12-17(16(2)30-15)19-8-9-23-22(25-19)27-20(14-29-3)18(13-24-27)21(28)26-10-6-4-5-7-11-26/h8-9,12-13H,4-7,10-11,14H2,1-3H3
• InChIKey: ZAVWGHKRLNDDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}azepane
• IUPAC传统名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}azepane
• 别名: 1-{[1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}azepane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.99
• 极化表面积: 73.14 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.308283
• LogD (pH = 7.4): 4.3082843
• Log P: 4.3082843
• 摩尔折射率: 120.072 cm^3
• 极化性: 45.620693 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5