3-({2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 578920
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn(cc1)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-23-10-6-17(22-23)19(26)25-9-3-5-16(14-25)18-21-8-11-24(18)13-15-4-2-7-20-12-15/h2,4,6-8,10-12,16H,3,5,9,13-14H2,1H3
• InChIKey: CIAWGUOHIUUBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4308087
• LogD (pH = 7.4): 1.2163996
• Log P: 1.2456297
• 摩尔折射率: 109.8513 cm^3
• 极化性: 37.093395 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.34
• LOG S: -0.62
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4