N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 774338
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1(c2cc(C(=O)NC3(CN4CCCC4)CCCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H27N5O/c26-19(17-7-6-8-18(13-17)25-15-21-22-16-25)23-20(9-2-1-3-10-20)14-24-11-4-5-12-24/h6-8,13,15-16H,1-5,9-12,14H2,(H,23,26)
• InChIKey: JZIUFXZGMBBLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.388821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3322916
• LogD (pH = 7.4): 0.0874537
• Log P: 1.9977562
• 摩尔折射率: 114.6616 cm^3
• 极化性: 39.69184 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5