[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 850123
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C(=O)c2c(n[nH]c2)CCC)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C18H31N5O2/c1-3-4-17-16(9-19-20-17)18(25)23-11-14(15(12-23)13-24)10-22-7-5-21(2)6-8-22/h9,14-15,24H,3-8,10-13H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: HVGLEOZQZDLIAX-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1070385
• LogD (pH = 7.4): -1.351295
• Log P: -0.24673763
• 摩尔折射率: 100.3575 cm^3
• 极化性: 37.90304 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: -1.24
• LOG S: -2.0
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6