3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 391530
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C15H25N5O2/c1-3-20-8-12(11(2)18-20)16-15(21)17-13-9-22-10-14(13)19-6-4-5-7-19/h8,13-14H,3-7,9-10H2,1-2H3,(H2,16,17,21)/t13-,14-/m0/s1
• InChIKey: BBFHLLRJCVIDSV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.281614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.065572
• LogD (pH = 7.4): -0.30920333
• Log P: 0.34260058
• 摩尔折射率: 96.7129 cm^3
• 极化性: 32.20127 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.92
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4