2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 606692
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1[nH]c(c(c1C)CCCNC1CCN(c2nccc(C#N)c2)CC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N6/c1-14-18(15(2)24-23-14)4-3-8-21-17-6-10-25(11-7-17)19-12-16(13-20)5-9-22-19/h5,9,12,17,21H,3-4,6-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: OYZXBSPYBFJLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}piperidin-1-yl)isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1803464
• LogD (pH = 7.4): -0.63025206
• Log P: 2.0507476
• 摩尔折射率: 101.9184 cm^3
• 极化性: 37.778915 Å^3
• 极化表面积: 80.63 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.18
• 极化表面积: 80.63 Å^2
• 可自由旋转的化学键: 6