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

• ChemBase编号: 367927
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C20H28N6O2/c1-15-7-13-25(23-15)14-19(27)24-11-8-17(9-12-24)26-18(6-10-21-26)22-20(28)16-4-2-3-5-16/h6-7,10,13,16-17H,2-5,8-9,11-12,14H2,1H3,(H,22,28)
• InChIKey: NDZBZZGNCHKRSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8835864
• LogD (pH = 7.4): 0.8845339
• Log P: 0.88454634
• 摩尔折射率: 128.395 cm^3
• 极化性: 40.221794 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -5.44
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5