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

• ChemBase编号: 538758
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2n(ncc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H29N7O/c1-3-26-17(14-24-10-4-5-11-24)21-22-18(26)15-7-12-25(13-8-15)19(27)16-6-9-20-23(16)2/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: HEADACGYOAJKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• LogD (pH = 5.5): -1.6151433
• LogD (pH = 7.4): -0.22386724
• Log P: -0.06621065
• 摩尔折射率: 118.1746 cm^3
• 极化性: 39.373886 Å^3
• 极化表面积: 72.08 Å^2
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.64
• 极化表面积: 72.08 Å^2
• 质子受体: 5