3-methyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine

• ChemBase编号: 566305
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: N1(c2nnc(cc2)C)CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C15H21N5/c1-13-3-4-15(18-17-13)19-10-5-14(6-11-19)7-12-20-9-2-8-16-20/h2-4,8-9,14H,5-7,10-12H2,1H3
• InChIKey: OMAICIDEWHTUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine
• 别名: 3-methyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6406717
• LogD (pH = 7.4): 1.6741889
• Log P: 1.6746333
• 摩尔折射率: 93.0184 cm^3
• 极化性: 29.930672 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4