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

• ChemBase编号: 786143
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2nnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)c1cccnn1
• InChI: InChI=1S/C19H20N6O/c26-19(17-7-3-9-22-23-17)25-11-4-5-15(13-25)18-21-10-12-24(18)14-16-6-1-2-8-20-16/h1-3,6-10,12,15H,4-5,11,13-14H2
• InChIKey: NMDPVHQNDAITPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• IUPAC传统名: 3-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridazine
• 别名: 3-({3-[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): -0.038358852
• LogD (pH = 7.4): 0.6744622
• Log P: 0.70179915
• 摩尔折射率: 98.1321 cm^3
• 极化性: 36.737816 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: -1.14
• LOG S: -0.78
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4