3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase编号: 668425
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H27N5O3/c1-12-9-20-24(15-5-3-4-6-15)18(12)22-19(25)21-17-11-26-10-14(17)8-16-7-13(2)23-27-16/h7,9,14-15,17H,3-6,8,10-11H2,1-2H3,(H2,21,22,25)/t14-,17+/m1/s1
• InChIKey: BHHJYAQVCXVJIF-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

理论计算性质

JChem

• Acid pKa: 13.846635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7052352
• LogD (pH = 7.4): 1.705292
• Log P: 1.7052928
• 摩尔折射率: 112.893 cm^3
• 极化性: 38.04977 Å^3
• 极化表面积: 94.21 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: 2
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 5