(3S,4S)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 767027
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N2C[C@H](N3CCN(CC3)C)[C@H](C2)O)n(nc(c1)CC(C)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)9-14-10-15(21(4)19-14)18(25)23-11-16(17(24)12-23)22-7-5-20(3)6-8-22/h10,13,16-17,24H,5-9,11-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: ZJZHJXFNTZANPC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0105188
• LogD (pH = 7.4): -0.2706672
• Log P: 0.3062645
• 摩尔折射率: 109.8116 cm^3
• 极化性: 37.825016 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.93
• LOG S: -1.41
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4