N-(1,3-benzothiazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 509738
• 分子式: C23H20N6O2S2
• 平均质量: 476.5739
• 单一同位素质量: 476.10891591
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H20N6O2S2/c1-28(13-21-26-16-6-3-4-7-20(16)33-21)22(30)15-12-25-29(18(15)14-31-2)23-24-10-9-17(27-23)19-8-5-11-32-19/h3-12H,13-14H2,1-2H3
• InChIKey: BPOHWFQEVXPLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-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): 3.6561472
• LogD (pH = 7.4): 3.6561987
• Log P: 3.6561995
• 摩尔折射率: 128.0108 cm^3
• 极化性: 50.35581 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.4
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6