(3S,4S)-4-(dimethylamino)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 570040
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-20(2)15-10-21(11-16(15)22)9-13-8-18-19-17(13)12-4-6-14(23-3)7-5-12/h4-8,15-16,22H,9-11H2,1-3H3,(H,18,19)/t15-,16-/m0/s1
• InChIKey: LRTQSRDYOAAGQE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.023028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9388967
• LogD (pH = 7.4): -0.30690643
• Log P: 1.3707827
• 摩尔折射率: 91.1983 cm^3
• 极化性: 36.439476 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 0.36
• LOG S: -0.81
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 5