N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 774935
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: n1(c(c(cn1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H23N5O2S/c1-29-13-19-17(21(28)24-11-16-10-14-4-5-15(16)9-14)12-25-27(19)22-23-7-6-18(26-22)20-3-2-8-30-20/h2-8,12,14-16H,9-11,13H2,1H3,(H,24,28)/t14-,15+,16-/m1/s1
• InChIKey: DJGFZDLUOCGJHU-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.038205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9127614
• LogD (pH = 7.4): 2.9127622
• Log P: 2.912763
• 摩尔折射率: 117.6594 cm^3
• 极化性: 44.82048 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.08
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6