4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

• ChemBase编号: 463024
• 分子式: C19H27N9
• 平均质量: 381.47798
• 单一同位素质量: 381.23894191
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(nn2C)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nn(c(n1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)C
• InChI: InChI=1S/C19H27N9/c1-14-21-17(25(2)24-14)12-26-10-6-15(7-11-26)19-23-22-18(28(19)16-4-5-16)13-27-9-3-8-20-27/h3,8-9,15-16H,4-7,10-13H2,1-2H3
• InChIKey: FSSVEJURVRTIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8174039
• LogD (pH = 7.4): 0.30443215
• Log P: 0.37828937
• 摩尔折射率: 130.9884 cm^3
• 极化性: 39.98017 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.17
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 6