(3S,4S)-4-(dimethylamino)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 576684
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(OC)cccc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H24N4O4/c1-21(2)14-9-22(10-15(14)23)18(24)13-8-12(19-20-13)11-26-17-7-5-4-6-16(17)25-3/h4-8,14-15,23H,9-11H2,1-3H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: FQQUORYWDZRVBT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.08614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1265469
• LogD (pH = 7.4): -0.35442027
• Log P: 0.45962602
• 摩尔折射率: 97.3445 cm^3
• 极化性: 37.114887 Å^3
• 极化表面积: 90.92 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: 6
• 质子供体: 2
• Log P: -1.72
• LOG S: -1.67
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 6