({4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 435193
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C25H31N5O3/c1-29(16-20-11-13-33-28-20)14-18-7-9-21(10-8-18)32-17-19-4-3-12-30(15-19)25(31)24-22-5-2-6-23(22)26-27-24/h7-11,13,19H,2-6,12,14-17H2,1H3,(H,26,27)
• InChIKey: SHEJMOUIOMUWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ({4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl)methyl(4-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)amine

理论计算性质

JChem

• Acid pKa: 13.946551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7735586
• LogD (pH = 7.4): 2.920087
• Log P: 2.9993076
• 摩尔折射率: 127.9364 cm^3
• 极化性: 47.8458 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.34
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 8