5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 445783
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: C1(c2n(nc(n2)C)CCc2[nH]cnc2)(CC1)Cn1cncc1
• Canonical SMILES: Cc1nn(c(n1)C1(CC1)Cn1ccnc1)CCc1[nH]cnc1
• InChI: InChI=1S/C15H19N7/c1-12-19-14(15(3-4-15)9-21-7-5-16-11-21)22(20-12)6-2-13-8-17-10-18-13/h5,7-8,10-11H,2-4,6,9H2,1H3,(H,17,18)
• InChIKey: NTHNQMVMMBWRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-[2-(3H-imidazol-4-yl)ethyl]-3-methyl-1,2,4-triazole
• 别名: 1-[2-(1H-imidazol-5-yl)ethyl]-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8898496
• LogD (pH = 7.4): 0.21016875
• Log P: 0.46283662
• 摩尔折射率: 94.834 cm^3
• 极化性: 30.858109 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.12
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6