1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 675977
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C23H24N6O2S/c1-15-11-18(16(2)32-15)20-7-10-26-23(28-20)29-21(14-31-3)19(13-27-29)22(30)25-9-6-17-5-4-8-24-12-17/h4-5,7-8,10-13H,6,9,14H2,1-3H3,(H,25,30)
• InChIKey: CNWUWKQNIRFKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4942424
• LogD (pH = 7.4): 3.583829
• Log P: 3.5851355
• 摩尔折射率: 125.643 cm^3
• 极化性: 47.677578 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -6.23
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7