2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine

• ChemBase编号: 695914
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCN)C1CC1)Cn1nccc1
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H25N7/c17-6-11-21-9-4-13(5-10-21)16-20-19-15(23(16)14-2-3-14)12-22-8-1-7-18-22/h1,7-8,13-14H,2-6,9-12,17H2
• InChIKey: CPUHISRCOUOADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanamine
• 别名: (2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.258323
• LogD (pH = 7.4): -2.3977954
• Log P: -0.3782289
• 摩尔折射率: 102.2967 cm^3
• 极化性: 34.28247 Å^3
• 极化表面积: 77.79 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.49
• 极化表面积: 77.79 Å^2
• 可自由旋转的化学键: 6