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

• ChemBase编号: 499367
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC2CC2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1)CCC1CC1
• InChI: InChI=1S/C19H27N7O/c27-18(6-3-14-1-2-14)24-9-7-15(8-10-24)19-23-22-17(26(19)16-4-5-16)11-25-13-20-12-21-25/h12-16H,1-11H2
• InChIKey: GACPVAWUIGLFPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37173858
• LogD (pH = 7.4): 0.37209147
• Log P: 0.37209597
• 摩尔折射率: 114.3675 cm^3
• 极化性: 38.308456 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7