4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 535366
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1C2CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CC2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H31N5O2S/c1-15-6-21(16(2)34-15)23-4-5-27-26(29-23)31-24(14-33-3)22(12-28-31)25(32)30-13-19-8-17-7-18(9-19)11-20(30)10-17/h4-6,12,17-20H,7-11,13-14H2,1-3H3
• InChIKey: HIEAPBMGEOFXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: 4-{[1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8143706
• LogD (pH = 7.4): 4.814372
• Log P: 4.814372
• 摩尔折射率: 134.3782 cm^3
• 极化性: 51.528202 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.72
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4