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

• ChemBase编号: 318406
• 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)CCC2CC2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CCC1CC1
• InChI: InChI=1S/C20H28N6O/c27-19(6-3-15-1-2-15)25-10-7-16(8-11-25)20-23-22-18(26(20)17-4-5-17)13-24-12-9-21-14-24/h9,12,14-17H,1-8,10-11,13H2
• InChIKey: JKZDMXUTZSBDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21050641
• 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7