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

• ChemBase编号: 473437
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(c(nn1)C1CCN(CC1)CC)C1CC1)Cn1nccc1
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H24N6/c1-2-20-10-6-13(7-11-20)16-19-18-15(22(16)14-4-5-14)12-21-9-3-8-17-21/h3,8-9,13-14H,2,4-7,10-12H2,1H3
• InChIKey: YHTRDZWOYOZHAI-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-ethylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylpiperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-ethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2854679
• LogD (pH = 7.4): -0.5957476
• Log P: 0.7755629
• 摩尔折射率: 99.0955 cm^3
• 极化性: 32.754143 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.1
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5