2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile

• ChemBase编号: 534448
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1c(ccn1CCC1N(C)CCCC1)c1cc(c2c(C#N)cccn2)ccc1
• Canonical SMILES: N#Cc1cccnc1c1cccc(c1)c1ccn(n1)CCC1CCCCN1C
• InChI: InChI=1S/C23H25N5/c1-27-13-3-2-9-21(27)10-14-28-15-11-22(26-28)18-6-4-7-19(16-18)23-20(17-24)8-5-12-25-23/h4-8,11-12,15-16,21H,2-3,9-10,13-14H2,1H3
• InChIKey: KCRJOEHJUMRHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{1-[2-(1-methylpiperidin-2-yl)ethyl]pyrazol-3-yl}phenyl)pyridine-3-carbonitrile
• 别名: 2-(3-{1-[2-(1-methyl-2-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6640576
• LogD (pH = 7.4): 1.7712399
• Log P: 4.0944185
• 摩尔折射率: 122.7512 cm^3
• 极化性: 45.54046 Å^3
• 极化表面积: 57.74 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: 4
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.73
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 5