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

• ChemBase编号: 584481
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCN(C1)Cc1nnc(n1C1CC1)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H33N5/c1-2-6-17(5-1)24-13-9-16(10-14-24)20-22-21-19(25(20)18-7-8-18)15-23-11-3-4-12-23/h16-18H,1-15H2
• InChIKey: JQQHGVAWXWVRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclopentyl-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): -2.99112
• LogD (pH = 7.4): -0.25324166
• Log P: 1.9683179
• 摩尔折射率: 103.3278 cm^3
• 极化性: 39.389084 Å^3
• 极化表面积: 37.19 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: 2.39
• LOG S: -2.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5