3-{[2-chloro-5-(1H-pyrazol-1-yl)phenyl]formamido}-N-cyclohexylpropanamide

• ChemBase编号: 717366
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(cc(n2nccc2)ccc1Cl)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C19H23ClN4O2/c20-17-8-7-15(24-12-4-10-22-24)13-16(17)19(26)21-11-9-18(25)23-14-5-2-1-3-6-14/h4,7-8,10,12-14H,1-3,5-6,9,11H2,(H,21,26)(H,23,25)
• InChIKey: WHOYVBCLSPGCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-chloro-5-(1H-pyrazol-1-yl)phenyl]formamido}-N-cyclohexylpropanamide
• IUPAC传统名: 3-{[2-chloro-5-(pyrazol-1-yl)phenyl]formamido}-N-cyclohexylpropanamide
• 别名: 2-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]-5-(1H-pyrazol-1-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.672575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.668368
• LogD (pH = 7.4): 2.6684244
• Log P: 2.6684253
• 摩尔折射率: 101.7167 cm^3
• 极化性: 39.181046 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6