[1-({1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 717580
• 分子式: C14H22ClN7
• 平均质量: 323.82438
• 单一同位素质量: 323.16252142
• SMILES: c1(nn(cc1Cl)C)CN1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1nn(cc1Cl)C
• InChI: InChI=1S/C14H22ClN7/c1-20-9-13(15)14(18-20)10-21-4-2-11(3-5-21)7-22-8-12(6-16)17-19-22/h8-9,11H,2-7,10,16H2,1H3
• InChIKey: LWISWFBTALJKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.204946
• LogD (pH = 7.4): -0.42115024
• Log P: 0.552727
• 摩尔折射率: 109.3373 cm^3
• 极化性: 33.32708 Å^3
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.8
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 5