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

• ChemBase编号: 757260
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CC1CC1)CN1CCCC1
• InChI: InChI=1S/C18H31N5/c1-2-23-17(14-21-9-3-4-10-21)19-20-18(23)16-7-11-22(12-8-16)13-15-5-6-15/h15-16H,2-14H2,1H3
• InChIKey: SVSYNRDDYXLRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.394 cm^3
• 极化性: 36.43431 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5838327
• LogD (pH = 7.4): -0.6825045
• Log P: 1.2854366

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.51