[(1-benzylpyrrolidin-3-yl)methyl][(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 422194
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(c(nn(c1)C)C)CN(CC1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-16-19(15-22(3)20-16)14-21(2)11-18-9-10-23(13-18)12-17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3
• InChIKey: MWMSWJFWJLSAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpyrrolidin-3-yl)methyl][(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(1-benzylpyrrolidin-3-yl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(1-benzylpyrrolidin-3-yl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8398416
• LogD (pH = 7.4): -0.26623216
• Log P: 2.2827408
• 摩尔折射率: 108.2775 cm^3
• 极化性: 37.335957 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.39
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6