2-chloro-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 701925
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C(C)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H29ClN4O/c1-18(2)20-9-7-19(8-10-20)17-29-15-12-21(13-16-29)30-24(11-14-27-30)28-25(31)22-5-3-4-6-23(22)26/h3-11,14,18,21H,12-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: PVWUDUDVBKPYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[(4-isopropylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-{1-[1-(4-isopropylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.209951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1769195
• LogD (pH = 7.4): 3.890264
• Log P: 5.182615
• 摩尔折射率: 138.8075 cm^3
• 极化性: 48.43203 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5