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

• ChemBase编号: 402680
• 分子式: C18H26N10
• 平均质量: 382.46604
• 单一同位素质量: 382.23419088
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1nnnc1)C1CC1)Cn1nccc1
• Canonical SMILES: C(Cn1cnnn1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N10/c1-7-20-26(9-1)13-17-21-22-18(28(17)16-3-4-16)15-5-11-25(12-6-15)8-2-10-27-14-19-23-24-27/h1,7,9,14-16H,2-6,8,10-13H2
• InChIKey: INIRYPODJSMGJA-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-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-tetrazol-1-yl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.5584233
• LogD (pH = 7.4): -1.9809285
• Log P: -0.3400986
• 摩尔折射率: 130.7779 cm^3
• 极化性: 39.224136 Å^3
• 极化表面积: 95.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.31
• 极化表面积: 95.37 Å^2
• 可自由旋转的化学键: 8