(1R,3S)-N1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 682020
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H34N4O2/c1-8-21-16(25)14-9-10-20(7,19(14,5)6)17(26)22-12-13-11-15(24-23-13)18(2,3)4/h11,14H,8-10,12H2,1-7H3,(H,21,25)(H,22,26)(H,23,24)/t14-,20+/m1/s1
• InChIKey: CDKZXNHFCRYUEK-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~1~-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N~3~-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.761513
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5767558
• LogD (pH = 7.4): 2.5768723
• Log P: 2.576874
• 摩尔折射率: 103.5171 cm^3
• 极化性: 40.051655 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.79
• LOG S: -4.23
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6