N-ethyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 542871
• 分子式: C22H22N6O2S
• 平均质量: 434.51408
• 单一同位素质量: 434.15249497
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C22H22N6O2S/c1-3-27(14-16-6-9-23-10-7-16)21(29)17-13-25-28(19(17)15-30-2)22-24-11-8-18(26-22)20-5-4-12-31-20/h4-13H,3,14-15H2,1-2H3
• InChIKey: LYJIVHNUDWLPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-5-(methoxymethyl)-N-(pyridin-4-ylmethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-ethyl-5-(methoxymethyl)-N-(4-pyridinylmethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4723403
• LogD (pH = 7.4): 2.580323
• Log P: 2.5819426
• 摩尔折射率: 120.2048 cm^3
• 极化性: 46.00381 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 2.11
• LOG S: -3.95
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6