(3S,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 591880
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O)C
• InChI: InChI=1S/C21H30N6O/c1-3-8-27-14-18(17(2)23-27)13-24-15-19(20(28)16-24)25-9-11-26(12-10-25)21-6-4-5-7-22-21/h3-7,14,19-20,28H,1,8-13,15-16H2,2H3/t19-,20-/m0/s1
• InChIKey: LWVUEUORSNHCHL-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.184802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4232143
• LogD (pH = 7.4): 0.6987535
• Log P: 1.5966992
• 摩尔折射率: 123.6463 cm^3
• 极化性: 42.8014 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.89
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6