N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 511903
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(ccc2)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-4-8-18(23-16)15-25-13-10-19(11-14-25)26-20(9-12-22-26)24-21(27)17-6-2-3-7-17/h4-5,8-9,12,17,19H,2-3,6-7,10-11,13-15H2,1H3,(H,24,27)
• InChIKey: LSUMJOAQSBZBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[(6-methyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.2178127
• LogD (pH = 7.4): 1.8259946
• Log P: 2.1434896
• 摩尔折射率: 117.655 cm^3
• 极化性: 40.87975 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.441432
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.0
• LOG S: -5.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5