3-[(dimethylamino)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 582980
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n(cc(n1)CN1CC(CC1)(CN(C)C)O)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H23N5O/c1-19(2)12-16(22)8-9-20(13-16)10-14-11-21(18-17-14)15-6-4-3-5-7-15/h3-7,11,22H,8-10,12-13H2,1-2H3
• InChIKey: IPZVZHVJXLCUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.002528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7745273
• LogD (pH = 7.4): -1.0925118
• Log P: 0.9015702
• 摩尔折射率: 87.5648 cm^3
• 极化性: 34.202477 Å^3
• 极化表面积: 57.42 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: 0.64
• LOG S: -0.94
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5