5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 499961
• 分子式: C13H20ClN5O2
• 平均质量: 313.7832
• 单一同位素质量: 313.13055259
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC[C@H]1CC[C@H](C(=O)NC)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C13H20ClN5O2/c1-16-12(20)8-4-2-7(3-5-8)6-17-13(21)10-9(14)11(15)19-18-10/h7-8H,2-6H2,1H3,(H,16,20)(H,17,21)(H3,15,18,19)/t7-,8-
• InChIKey: JERVNKPMOZBITH-ZKCHVHJHSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422366
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.35570663
• LogD (pH = 7.4): 0.3517628
• Log P: 0.35576746
• 摩尔折射率: 80.8108 cm^3
• 极化性: 30.206837 Å^3
• 极化表面积: 112.9 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: 4
• Log P: -0.76
• LOG S: -2.15
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4