N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 689272
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C17H25N3O/c1-11(2)6-15-9-16(20(3)19-15)17(21)18-10-14-8-12-4-5-13(14)7-12/h4-5,9,11-14H,6-8,10H2,1-3H3,(H,18,21)/t12-,13+,14+/m1/s1
• InChIKey: VJEZZSQSRJKGQE-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438911
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3769343
• LogD (pH = 7.4): 2.3770213
• Log P: 2.3770223
• 摩尔折射率: 96.7376 cm^3
• 极化性: 32.05505 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.46
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5