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

• ChemBase编号: 448531
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H33N5O/c27-21(17-5-1-2-6-17)25-13-9-16(10-14-25)20-23-22-19(26(20)18-7-8-18)15-24-11-3-4-12-24/h16-18H,1-15H2
• InChIKey: GPTADXDGQZRVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-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): -0.04782908
• LogD (pH = 7.4): 1.3491237
• Log P: 1.5094439
• 摩尔折射率: 107.787 cm^3
• 极化性: 40.991585 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: 1.8
• LOG S: -3.45
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5