3-cyclohexyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 518192
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H26N4O3/c1-12-7-15(26-23-12)8-14-10-25-11-17(14)21-19(24)16-9-20-22-18(16)13-5-3-2-4-6-13/h7,9,13-14,17H,2-6,8,10-11H2,1H3,(H,20,22)(H,21,24)/t14-,17+/m1/s1
• InChIKey: IEIDILGQMAOCFS-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8154271
• LogD (pH = 7.4): 1.815015
• Log P: 1.8155503
• 摩尔折射率: 98.3017 cm^3
• 极化性: 36.776855 Å^3
• 极化表面积: 93.04 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: 2.11
• LOG S: -3.61
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5