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

• ChemBase编号: 505942
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H33N5/c1-2-24-18(15-22-11-5-6-12-22)20-21-19(24)16-9-13-23(14-10-16)17-7-3-4-8-17/h16-17H,2-15H2,1H3
• InChIKey: REDAXIFXJHZJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentyl-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclopentyl-4-[4-ethyl-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): -3.0934458
• LogD (pH = 7.4): -0.36200795
• Log P: 1.8595612
• 摩尔折射率: 100.8652 cm^3
• 极化性: 38.27734 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: 2.95
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5