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

• ChemBase编号: 622826
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-3-4-16-9-17(20(2)19-16)18(24)22-11-14(15(12-22)13-23)10-21-5-7-25-8-6-21/h9,14-15,23H,3-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: OBSFFMAJGLPDHW-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methyl-5-propylpyrazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(4-morpholinylmethyl)-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): -1.912525
• LogD (pH = 7.4): -0.4587587
• Log P: -0.26868048
• 摩尔折射率: 108.4754 cm^3
• 极化性: 37.01031 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.59
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6