[(3R,4R)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 434839
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)n(ncc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccnn1C
• InChI: InChI=1S/C16H27N5O2/c1-18-5-7-20(8-6-18)9-13-10-21(11-14(13)12-22)16(23)15-3-4-17-19(15)2/h3-4,13-14,22H,5-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: DFNJFZPKMYBQGU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3677077
• LogD (pH = 7.4): -2.6177375
• Log P: -1.4795351
• 摩尔折射率: 101.6316 cm^3
• 极化性: 34.23024 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: -3.53
• LOG S: 0.16
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4