(1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide

• ChemBase编号: 328111
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)[C@@H]2[C@H](C(=O)NCCC)CCCC2)ccc1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c1-2-10-20-18(26)15-8-3-4-9-16(15)19(27)21-12-13-6-5-7-14(11-13)17-22-24-25-23-17/h5-7,11,15-16H,2-4,8-10,12H2,1H3,(H,20,26)(H,21,27)(H,22,23,24,25)/t15-,16+/m1/s1
• InChIKey: ADZHEKLWQYLWLO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1R,2S)-N1-propyl-N2-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-propyl-N'-[3-(1H-tetrazol-5-yl)benzyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 4.2918224
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.74098974
• LogD (pH = 7.4): 0.23228002
• Log P: 1.8307315
• 摩尔折射率: 114.771 cm^3
• 极化性: 39.45815 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 7