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

• ChemBase编号: 672164
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: n1(c2nc(c3sccc3)c(cn2)C)c(c(cn1)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H23N5OS/c1-13-10-24-22(26-20(13)19-4-3-7-29-19)27-14(2)18(12-25-27)21(28)23-11-17-9-15-5-6-16(17)8-15/h3-7,10,12,15-17H,8-9,11H2,1-2H3,(H,23,28)/t15-,16+,17-/m1/s1
• InChIKey: VMTQTEQETZLSFI-IXDOHACOSA-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-methyl-1-[5-methyl-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-methyl-1-[5-methyl-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-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.829959
• LogD (pH = 7.4): 3.8299677
• Log P: 3.829968
• 摩尔折射率: 116.4057 cm^3
• 极化性: 43.96921 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5