1-(3,5-dimethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 501787
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC(CC1)CCn1cccn1)C)C(=O)C
• InChI: InChI=1S/C19H26N4O2/c1-13-17(14(2)21-18(13)15(3)24)19(25)22-10-5-16(6-11-22)7-12-23-9-4-8-20-23/h4,8-9,16,21H,5-7,10-12H2,1-3H3
• InChIKey: XOHZVIKIWWXCGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-[3,5-dimethyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.471347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6065755
• LogD (pH = 7.4): 1.606707
• Log P: 1.606712
• 摩尔折射率: 110.0802 cm^3
• 极化性: 36.63661 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5