(1S,3R)-N1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 647928
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@@]1(C([C@H](C(=O)N(C)C)CC1)(C)C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C21H36N4O2/c1-9-12-25-15(3)16(14(2)23-25)13-22-19(27)21(6)11-10-17(20(21,4)5)18(26)24(7)8/h17H,9-13H2,1-8H3,(H,22,27)/t17-,21+/m0/s1
• InChIKey: TYOKRXBIPCDZMP-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,2,N2,N3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.641217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2292156
• LogD (pH = 7.4): 2.2311265
• Log P: 2.2311509
• 摩尔折射率: 119.8738 cm^3
• 极化性: 41.732327 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6