3-cyclohexyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 439002
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(15-12-20-23-18(15)13-4-2-1-3-5-13)22-17-7-6-16(17)21-14-8-10-25-11-9-14/h12-14,16-17,21H,1-11H2,(H,20,23)(H,22,24)/t16-,17+/m1/s1
• InChIKey: WWYUDWDAEASCIS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3218975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4725782
• LogD (pH = 7.4): -0.489659
• Log P: 1.4297324
• 摩尔折射率: 97.5955 cm^3
• 极化性: 37.560337 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5