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

• ChemBase编号: 649180
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)CN1CCCC1)C1CC1
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C
• InChI: InChI=1S/C18H31N5/c1-14(2)22-11-7-15(8-12-22)18-20-19-17(23(18)16-5-6-16)13-21-9-3-4-10-21/h14-16H,3-13H2,1-2H3
• InChIKey: VYBPVWGEKJXUPO-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-(propan-2-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-isopropylpiperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.39904
• LogD (pH = 7.4): -0.38827863
• Log P: 1.386999
• 摩尔折射率: 96.082 cm^3
• 极化性: 36.434082 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: 1.78
• LOG S: -2.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5