N-cyclopentyl-4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

• ChemBase编号: 846925
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)NC2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H32N6O/c1-23(2)13-17-21-22-18(25(17)16-7-8-16)14-9-11-24(12-10-14)19(26)20-15-5-3-4-6-15/h14-16H,3-13H2,1-2H3,(H,20,26)
• InChIKey: QXTKNBNTBWANLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidine-1-carboxamide
• 别名: N-cyclopentyl-4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3500477
• LogD (pH = 7.4): 0.6293399
• Log P: 0.6795452
• 摩尔折射率: 103.6314 cm^3
• 极化性: 39.180588 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5