N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 770403
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C20H24N6O/c1-15-14-17-18(7-4-8-19(17)24-23-15)22-20(27)26-12-3-2-6-16(26)9-13-25-11-5-10-21-25/h4-5,7-8,10-11,14,16H,2-3,6,9,12-13H2,1H3,(H,22,27)
• InChIKey: YMXAVCUNYYVDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methylcinnolin-5-yl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(3-methylcinnolin-5-yl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8306698
• LogD (pH = 7.4): 1.8336502
• Log P: 1.8336915
• 摩尔折射率: 117.4372 cm^3
• 极化性: 40.560318 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.517075
• 质子受体: 4