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

• ChemBase编号: 667579
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(ccc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-2-4-16(13-15)14-20(26)24-11-8-18(9-12-24)25-19(7-10-22-25)23-21(27)17-5-6-17/h2-4,7,10,13,17-18H,5-6,8-9,11-12,14H2,1H3,(H,23,27)
• InChIKey: GOXVCKCGHTVJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1092908
• LogD (pH = 7.4): 2.1093638
• Log P: 2.1093652
• 摩尔折射率: 115.9623 cm^3
• 极化性: 39.702713 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5