3-chloro-6-(4-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridazine

• ChemBase编号: 742462
• 分子式: C18H21ClN8
• 平均质量: 384.86594
• 单一同位素质量: 384.15777039
• SMILES: c1(c2nnn(c2)C2CCN(c3nnc(cc3)Cl)CC2)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1nnn(c1)C1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C18H21ClN8/c1-3-8-26-11-15(13(2)23-26)16-12-27(24-20-16)14-6-9-25(10-7-14)18-5-4-17(19)21-22-18/h3-5,11-12,14H,1,6-10H2,2H3
• InChIKey: GLCOPEZBWLEAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-(4-{4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridazine
• IUPAC传统名: 3-chloro-6-(4-{4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazol-1-yl}piperidin-1-yl)pyridazine
• 别名: 3-{4-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-6-chloropyridazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.55
• 极化表面积: 77.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4825099
• LogD (pH = 7.4): 2.4829435
• Log P: 2.482949
• 摩尔折射率: 130.5758 cm^3
• 极化性: 40.368427 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5