1-ethyl-3-(propan-2-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 475404
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CC[C@H](CC1)O)C(C)C
• InChI: InChI=1S/C15H25N3O2/c1-4-18-14(9-13(17-18)10(2)3)15(20)16-11-5-7-12(19)8-6-11/h9-12,19H,4-8H2,1-3H3,(H,16,20)/t11-,12-
• InChIKey: KAZKLXSVWRUKNQ-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(trans-4-hydroxycyclohexyl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.447311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5396041
• LogD (pH = 7.4): 1.5396746
• Log P: 1.5396756
• 摩尔折射率: 90.0392 cm^3
• 极化性: 29.977428 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4