3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine

• ChemBase编号: 578099
• 分子式: C16H22ClN7
• 平均质量: 347.84578
• 单一同位素质量: 347.16252142
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nn1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C16H22ClN7/c17-15-3-4-16(20-19-15)23-9-5-14(6-10-23)24-12-13(18-21-24)11-22-7-1-2-8-22/h3-4,12,14H,1-2,5-11H2
• InChIKey: YGSYIAVQPIXHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine
• 别名: 3-chloro-6-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18470383
• LogD (pH = 7.4): 1.345848
• Log P: 1.5880595
• 摩尔折射率: 108.7155 cm^3
• 极化性: 35.584343 Å^3
• 极化表面积: 62.97 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: 0.84
• LOG S: -1.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4