(3S,4S)-4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 684341
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(c2nnn([C@H]3CN(C[C@@H]3O)C(C)C)c2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nnn(c1)[C@H]1CN(C[C@@H]1O)C(C)C)C
• InChI: InChI=1S/C16H26N6O/c1-5-6-21-7-13(12(4)18-21)14-8-22(19-17-14)15-9-20(11(2)3)10-16(15)23/h7-8,11,15-16,23H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1
• InChIKey: YNVJJQFRDPGJFR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-isopropyl-4-[4-(3-methyl-1-propylpyrazol-4-yl)-1,2,3-triazol-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-isopropyl-4-[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.036469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5910355
• LogD (pH = 7.4): 0.056873858
• Log P: 1.541801
• 摩尔折射率: 111.7003 cm^3
• 极化性: 35.462517 Å^3
• 极化表面积: 72.0 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: 1.15
• LOG S: -1.5
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5