1-ethyl-3-(2-methylpropyl)-N-[(1s,4s)-4-aminocyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 400109
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CC[C@@H](CC1)N)CC(C)C
• InChI: InChI=1S/C16H28N4O/c1-4-20-15(10-14(19-20)9-11(2)3)16(21)18-13-7-5-12(17)6-8-13/h10-13H,4-9,17H2,1-3H3,(H,18,21)/t12-,13+
• InChIKey: AOODRMJDTXHHEW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[(1s,4s)-4-aminocyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[(1s,4s)-4-aminocyclohexyl]pyrazole-3-carboxamide
• 别名: N-(cis-4-aminocyclohexyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.529492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4014773
• LogD (pH = 7.4): -0.94812614
• Log P: 1.6213953
• 摩尔折射率: 96.2718 cm^3
• 极化性: 32.71093 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.55
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 5