1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 565798
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-5-18(25)23-12-8-15(9-13-23)19-21-20-17(24(19)16-6-7-16)14-22-10-3-4-11-22/h15-16H,2-14H2,1H3
• InChIKey: YGOHXQRIXZZMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-butyryl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57165754
• LogD (pH = 7.4): 0.82529473
• Log P: 0.98561484
• 摩尔折射率: 100.4137 cm^3
• 极化性: 38.037746 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6