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

• ChemBase编号: 501847
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H26N6O/c25-18(14-3-1-2-4-14)21-17-6-10-20-24(17)16-7-11-23(12-8-16)13-15-5-9-19-22-15/h5-6,9-10,14,16H,1-4,7-8,11-13H2,(H,19,22)(H,21,25)
• InChIKey: CAKNIERDNFWIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.370279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.109736025
• LogD (pH = 7.4): 1.3439319
• Log P: 1.533976
• 摩尔折射率: 108.9078 cm^3
• 极化性: 36.831173 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.96
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5