1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase编号: 780327
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nccn2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)Cn1nccn1
• InChI: InChI=1S/C18H23N9O/c28-17(12-26-20-5-6-21-26)25-8-3-14(4-9-25)18-23-22-16(27(18)15-1-2-15)11-24-10-7-19-13-24/h5-7,10,13-15H,1-4,8-9,11-12H2
• InChIKey: QAUABVMTZGYCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3-triazol-2-yl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2H-1,2,3-triazol-2-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7757252
• LogD (pH = 7.4): -1.3109789
• Log P: -1.25027
• 摩尔折射率: 114.8971 cm^3
• 极化性: 38.113106 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.44
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6