1-(6-chloropyridazin-3-yl)-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 753741
• 分子式: C17H23ClN6
• 平均质量: 346.85772
• 单一同位素质量: 346.16727245
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CNC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C17H23ClN6/c1-3-8-24-12-14(13(2)22-24)11-19-15-6-9-23(10-7-15)17-5-4-16(18)20-21-17/h3-5,12,15,19H,1,6-11H2,2H3
• InChIKey: BBSLWINLEBFGRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridazin-3-yl)-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(6-chloropyridazin-3-yl)-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(6-chloropyridazin-3-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1510993
• LogD (pH = 7.4): 0.17090769
• Log P: 1.961238
• 摩尔折射率: 111.7992 cm^3
• 极化性: 36.915253 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.02
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6