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

• ChemBase编号: 425474
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCC2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CC1CCC1
• InChI: InChI=1S/C20H28N6O/c27-19(12-15-2-1-3-15)25-9-6-16(7-10-25)20-23-22-18(26(20)17-4-5-17)13-24-11-8-21-14-24/h8,11,14-17H,1-7,9-10,12-13H2
• InChIKey: KKYLCLZZPFOZRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21050644
• LogD (pH = 7.4): 0.67525274
• Log P: 0.7359616
• 摩尔折射率: 104.1415 cm^3
• 极化性: 39.173046 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6