N-cyclopropyl-1-[1-(2-ethylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 687570
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CC)CC)C(=O)NC1CC1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1)CC
• InChI: InChI=1S/C17H29N5O/c1-3-13(4-2)11-21-9-7-15(8-10-21)22-12-16(19-20-22)17(23)18-14-5-6-14/h12-15H,3-11H2,1-2H3,(H,18,23)
• InChIKey: NGGHIMOCHBIASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-ethylbutyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-ethylbutyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(2-ethylbutyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.841402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3459009
• LogD (pH = 7.4): -0.3732924
• Log P: 2.019661
• 摩尔折射率: 102.53 cm^3
• 极化性: 34.879986 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5