3-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 433177
• 分子式: C15H25ClN4O2
• 平均质量: 328.8376
• 单一同位素质量: 328.16660374
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C15H25ClN4O2/c1-3-18(2)7-12-8-19(9-13(12)11-21)15(22)4-5-20-10-14(16)6-17-20/h6,10,12-13,21H,3-5,7-9,11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: OZKXXVPOHRQSHW-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: ((3R*,4R*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.608141
• LogD (pH = 7.4): -2.3069196
• Log P: -0.22839005
• 摩尔折射率: 98.7852 cm^3
• 极化性: 33.80111 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7