N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 561933
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(C(=O)NCc2n[nH]c3c2CCC3)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28N4O/c27-21(23-15-20-18-9-6-10-19(18)24-25-20)22(26-11-4-1-5-12-26)13-16-7-2-3-8-17(16)14-22/h2-3,7-8H,1,4-6,9-15H2,(H,23,27)(H,24,25)
• InChIKey: FSBOXLGZFPUZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: 2-(1-piperidinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.601087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63665766
• LogD (pH = 7.4): 2.4061449
• Log P: 3.1580975
• 摩尔折射率: 108.0113 cm^3
• 极化性: 41.056767 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.52
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4