N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 409979
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1[nH]c2c(c1CNC1CCN(c3ccc(n4nccc4)cc3)CC1)CCC2
• Canonical SMILES: C1Cc2c(C1)[nH]nc2CNC1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N6/c1-3-19-20(4-1)24-25-21(19)15-22-16-9-13-26(14-10-16)17-5-7-18(8-6-17)27-12-2-11-23-27/h2,5-8,11-12,16,22H,1,3-4,9-10,13-15H2,(H,24,25)
• InChIKey: SPXSCNZAKXMGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[4-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: 1-[4-(1H-pyrazol-1-yl)phenyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.418377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2246942
• LogD (pH = 7.4): 1.5876746
• Log P: 2.6927745
• 摩尔折射率: 109.6952 cm^3
• 极化性: 41.434143 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.09
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5