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

• ChemBase编号: 659285
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CCCC)CN1CCCC1)C1CC1
• Canonical SMILES: CCCCN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C19H33N5/c1-2-3-10-22-13-8-16(9-14-22)19-21-20-18(24(19)17-6-7-17)15-23-11-4-5-12-23/h16-17H,2-15H2,1H3
• InChIKey: SPMVDVSRXQKSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-butyl-4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-butyl-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): -2.9493577
• LogD (pH = 7.4): -0.058691356
• Log P: 1.937515
• 摩尔折射率: 100.7882 cm^3
• 极化性: 38.27711 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.74
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7