[(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 426385
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C21H36N4O2/c1-4-25-20(11-19(22-25)16(2)3)21(27)24-13-17(18(14-24)15-26)12-23-9-7-5-6-8-10-23/h11,16-18,26H,4-10,12-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: FDCHLUFCLJOHRG-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7356067
• LogD (pH = 7.4): -0.6566363
• Log P: 1.6999804
• 摩尔折射率: 120.866 cm^3
• 极化性: 41.8125 Å^3
• 极化表面积: 61.6 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: 0.84
• LOG S: -2.66
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6