[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 356173
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H36N4O/c1-4-24-17(3)20(16(2)21-24)14-23-12-18(19(13-23)15-25)11-22-9-7-5-6-8-10-22/h18-19,25H,4-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: FFIIUEBDLCTYGA-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0098734
• LogD (pH = 7.4): -1.8053956
• Log P: 1.3794228
• 摩尔折射率: 116.6077 cm^3
• 极化性: 40.41706 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.39
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6