[(3R,4R)-4-[(dimethylamino)methyl]-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 372491
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C19H26N4O3/c1-22(2)9-14-10-23(11-15(14)12-24)19(25)18-8-17(20-21-18)13-4-6-16(26-3)7-5-13/h4-8,14-15,24H,9-12H2,1-3H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: LHZRTOHHUKOHMC-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8674705
• LogD (pH = 7.4): -1.3870696
• Log P: -0.12574624
• 摩尔折射率: 101.5929 cm^3
• 极化性: 39.58735 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.29
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6