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

• ChemBase编号: 389645
• 分子式: C15H24ClN7
• 平均质量: 337.85096
• 单一同位素质量: 337.17817148
• SMILES: c1(nn(cc1Cl)C)CN1CCC(n2nnc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)Cc1nn(cc1Cl)C)C
• InChI: InChI=1S/C15H24ClN7/c1-20(2)8-12-9-23(19-17-12)13-4-6-22(7-5-13)11-15-14(16)10-21(3)18-15/h9-10,13H,4-8,11H2,1-3H3
• InChIKey: SIHBPDPPRKKWDM-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}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC传统名: [(1-{1-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• 别名: 1-(1-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4295384
• LogD (pH = 7.4): 0.7535038
• Log P: 0.90775454
• 摩尔折射率: 114.5886 cm^3
• 极化性: 35.161526 Å^3
• 极化表面积: 55.01 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: 0
• Log P: 0.2
• LOG S: -2.13
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5