1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 580280
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(nn1C(C)C)C)C(C)C
• InChI: InChI=1S/C16H29N5O2/c1-10(2)20-8-13(14(9-20)23-6)17-16(22)18-15-7-12(5)19-21(15)11(3)4/h7,10-11,13-14H,8-9H2,1-6H3,(H2,17,18,22)/t13-,14-/m0/s1
• InChIKey: CLOZPAWXOAEYPG-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-3-(2-isopropyl-5-methylpyrazol-3-yl)urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.27793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4530066
• LogD (pH = 7.4): 0.32123002
• Log P: 1.2160522
• 摩尔折射率: 102.0114 cm^3
• 极化性: 34.757145 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.7
• LOG S: -3.01
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5