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

• ChemBase编号: 431528
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1(c(nnc1C1CCN(CC1)CC(C)C)CN1CCCC1)C1CC1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C
• InChI: InChI=1S/C19H33N5/c1-15(2)13-23-11-7-16(8-12-23)19-21-20-18(24(19)17-5-6-17)14-22-9-3-4-10-22/h15-17H,3-14H2,1-2H3
• InChIKey: ZYHGAVZERFPHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylpropyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-isobutylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0718083
• LogD (pH = 7.4): -0.2611504
• Log P: 1.8579191
• 摩尔折射率: 100.6588 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.58
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6