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

• ChemBase编号: 399622
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H33N5O2/c1-14-18(15(2)21-20-14)4-5-19(26)24-11-16(17(12-24)13-25)10-23-8-6-22(3)7-9-23/h16-17,25H,4-13H2,1-3H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: HWYPXFYVMFJTRQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.990686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6642065
• LogD (pH = 7.4): -1.9119923
• Log P: -0.7675468
• 摩尔折射率: 104.9317 cm^3
• 极化性: 39.870556 Å^3
• 极化表面积: 75.7 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: -0.74
• LOG S: -2.53
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6