[(3R,4R)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 615071
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c(nn(c1C)CC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C18H32N4O3/c1-6-22-14(3)17(13(2)19-22)18(24)21-10-15(16(11-21)12-23)9-20(4)7-8-25-5/h15-16,23H,6-12H2,1-5H3/t15-,16-/m1/s1
• InChIKey: NVLCHCQSCMSPCZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7745733
• LogD (pH = 7.4): -2.152601
• Log P: -0.6058919
• 摩尔折射率: 111.2373 cm^3
• 极化性: 37.652412 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.61
• LOG S: -1.7
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8