1-cyclobutanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 737272
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCC2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C1CCC1
• InChI: InChI=1S/C20H31N5O/c26-20(16-4-3-5-16)24-12-8-15(9-13-24)19-22-21-18(25(19)17-6-7-17)14-23-10-1-2-11-23/h15-17H,1-14H2
• InChIKey: NNYDRYZPCDSIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclobutanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclobutylcarbonyl)-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): -0.49239743
• LogD (pH = 7.4): 0.9045551
• Log P: 1.0648752
• 摩尔折射率: 103.186 cm^3
• 极化性: 39.152054 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.24
• LOG S: -2.87
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5