2-chloro-N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 631159
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)CCC=C(C)C
• InChI: InChI=1S/C24H33ClN4O/c1-18(2)7-6-8-19(3)17-28-15-12-20(13-16-28)29-23(11-14-26-29)27-24(30)21-9-4-5-10-22(21)25/h4-5,7,9-11,14,19-20H,6,8,12-13,15-17H2,1-3H3,(H,27,30)
• InChIKey: CVEJESBCASOLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-chloro-N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.210105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6810893
• LogD (pH = 7.4): 2.75725
• Log P: 5.11715
• 摩尔折射率: 137.5509 cm^3
• 极化性: 47.885048 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8