N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 630478
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H22N4O2/c1-19(2,3)11-7-8-15-14(9-11)21-16(25-15)10-20-18(24)17-12-5-4-6-13(12)22-23-17/h7-9H,4-6,10H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: RZLVEABNPAGPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.983078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1986861
• LogD (pH = 7.4): 3.19869
• Log P: 3.1986911
• 摩尔折射率: 95.5318 cm^3
• 极化性: 36.83292 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4