1-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 672809
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C1(c2nc(nn2CC2CCCCC2)c2ccncc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1CC1CCCCC1)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c19-16(24)18(8-9-18)17-21-15(14-6-10-20-11-7-14)22-23(17)12-13-4-2-1-3-5-13/h6-7,10-11,13H,1-5,8-9,12H2,(H2,19,24)
• InChIKey: VRUMOVBXRABBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(cyclohexylmethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.854397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7124562
• LogD (pH = 7.4): 2.7135816
• Log P: 2.7135959
• 摩尔折射率: 113.015 cm^3
• 极化性: 35.558613 Å^3
• 极化表面积: 86.69 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: 1.7
• LOG S: -3.02
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5