4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase编号: 443008
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N6O/c1-19(6-7-19)18(26)24-9-4-14(5-10-24)17-22-21-16(25(17)15-2-3-15)12-23-11-8-20-13-23/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: PMRMJZQRKPTVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13335024
• LogD (pH = 7.4): 0.59809685
• Log P: 0.6588058
• 摩尔折射率: 99.4664 cm^3
• 极化性: 37.33663 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.24
• LOG S: -3.3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5