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

• ChemBase编号: 701142
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N8O/c1-24-12-15(11-21-24)19(28)25-9-5-14(6-10-25)18-23-22-17(27(18)16-3-4-16)13-26-8-2-7-20-26/h2,7-8,11-12,14,16H,3-6,9-10,13H2,1H3
• InChIKey: UDDXGKXSFFWXRE-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-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.072601944
• LogD (pH = 7.4): -0.07231984
• Log P: -0.07231625
• 摩尔折射率: 128.192 cm^3
• 极化性: 38.679348 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.25
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5