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

• ChemBase编号: 858002
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1(c2nc3c(n2CC)cccc3)c(C2(CC2)C(=O)N)nc(n1)c1ccncc1
• Canonical SMILES: CCn1c2ccccc2nc1n1nc(nc1C1(CC1)C(=O)N)c1ccncc1
• InChI: InChI=1S/C20H19N7O/c1-2-26-15-6-4-3-5-14(15)23-19(26)27-18(20(9-10-20)17(21)28)24-16(25-27)13-7-11-22-12-8-13/h3-8,11-12H,2,9-10H2,1H3,(H2,21,28)
• InChIKey: NHDZWENBXHBOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.789235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9220755
• LogD (pH = 7.4): 2.9502964
• Log P: 2.950668
• 摩尔折射率: 114.7574 cm^3
• 极化性: 40.98975 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.57
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 5