4-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 503830
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnncc2)CC1)C1CCCCC1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(17-6-9-20-21-12-17)24-10-7-15(8-11-24)13-25-14-18(22-23-25)16-4-2-1-3-5-16/h6,9,12,14-16H,1-5,7-8,10-11,13H2
• InChIKey: DCOMZEXBMJXRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 4-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridazine
• 别名: 4-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6361251
• LogD (pH = 7.4): 1.6361356
• Log P: 1.6361357
• 摩尔折射率: 112.0293 cm^3
• 极化性: 37.409393 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4