3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 703053
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1)C)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H32N4O3/c1-14-20(16(3)26)15(2)24(21-14)9-6-19(27)23-11-17(18(12-23)13-25)10-22-7-4-5-8-22/h17-18,25H,4-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: CEBVPOVRJFBNOH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 1-(1-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.06886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.264333
• LogD (pH = 7.4): -2.9323223
• Log P: -0.8948662
• 摩尔折射率: 116.9168 cm^3
• 极化性: 40.260853 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7