3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine

• ChemBase编号: 637672
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nnccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H20N6O/c26-19(17-5-3-9-22-23-17)24-11-6-15(7-12-24)18-21-10-13-25(18)14-16-4-1-2-8-20-16/h1-5,8-10,13,15H,6-7,11-12,14H2
• InChIKey: XZEBDZXDRXOPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({4-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20826337
• LogD (pH = 7.4): 0.5169905
• Log P: 0.5458917
• 摩尔折射率: 98.2861 cm^3
• 极化性: 36.73791 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: -1.19
• LOG S: -0.73
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4