[(3R,5R)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 676017
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)17-9-18(21(3)20-17)19(25)23-11-15(8-16(12-23)13-24)10-22-6-4-5-7-22/h9,14-16,24H,4-8,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: FYYUFABHBCACQS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4957829
• LogD (pH = 7.4): -1.2399921
• Log P: 0.89860374
• 摩尔折射率: 111.5164 cm^3
• 极化性: 38.134155 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.68
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5