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

• ChemBase编号: 434750
• 分子式: C19H25N9O
• 平均质量: 395.4615
• 单一同位素质量: 395.21820647
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2nccc2)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)CCn1cccn1
• InChI: InChI=1S/C19H25N9O/c29-18(6-11-26-8-1-7-21-26)25-9-4-15(5-10-25)19-24-23-17(28(19)16-2-3-16)12-27-14-20-13-22-27/h1,7-8,13-16H,2-6,9-12H2
• InChIKey: AVCUNYKDIXRBOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7019146
• LogD (pH = 7.4): -0.70142895
• Log P: -0.70142275
• 摩尔折射率: 130.8939 cm^3
• 极化性: 39.943935 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -1.06
• LOG S: -2.49
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 7