N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 332436
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C22H34N6O/c1-16(2)13-18-14-19(26-25-18)15-27-11-8-20(9-12-27)28-21(7-10-23-28)24-22(29)17-5-3-4-6-17/h7,10,14,16-17,20H,3-6,8-9,11-13,15H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: SPVCXOIPBLLLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• 别名: N-(1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.57

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.391393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3344482
• LogD (pH = 7.4): 2.7940917
• Log P: 2.9876473
• 摩尔折射率: 127.7311 cm^3
• 极化性: 44.110176 Å^3
• 极化表面积: 78.84 Å^2