1-(cyclohexylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 403392
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CC3CCCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1CC1CCCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H26N6O/c26-19(18-10-5-11-24(18)13-15-6-2-1-3-7-15)21-16-8-4-9-17(12-16)25-14-20-22-23-25/h4,8-9,12,14-15,18H,1-3,5-7,10-11,13H2,(H,21,26)
• InChIKey: LZEZWMVCLHTUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.143548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20753735
• LogD (pH = 7.4): 1.4720497
• Log P: 2.871916
• 摩尔折射率: 104.3162 cm^3
• 极化性: 39.02203 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5