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

• ChemBase编号: 722191
• 分子式: C17H22N10O
• 平均质量: 382.42298
• 单一同位素质量: 382.19780537
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1ccnc1)Cn1cnnn1
• InChI: InChI=1S/C17H22N10O/c28-16(10-26-12-19-22-23-26)25-6-3-13(4-7-25)17-21-20-15(27(17)14-1-2-14)9-24-8-5-18-11-24/h5,8,11-14H,1-4,6-7,9-10H2
• InChIKey: LECCRGSWVMJVBV-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-(1H-1,2,3,4-tetrazol-1-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-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.148419
• LogD (pH = 7.4): -1.6836729
• Log P: -1.622964
• 摩尔折射率: 114.5417 cm^3
• 极化性: 37.300106 Å^3
• 极化表面积: 112.44 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: 7
• 质子供体: 0
• Log P: -1.33
• LOG S: -2.16
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6