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

• ChemBase编号: 845051
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cn(nc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)21-11-14(7-18-21)17(23)20-9-15(16(10-20)12-22)8-19-3-5-24-6-4-19/h7,11,13,15-16,22H,3-6,8-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QRAVHPNURQMVRP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1-isopropylpyrazole-4-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.279821
• LogD (pH = 7.4): -0.862219
• Log P: -0.6917733
• 摩尔折射率: 103.9459 cm^3
• 极化性: 35.25226 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.47
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5