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

• ChemBase编号: 401240
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1(c(nnc1C1CCN(CC1)CC)CN1CCCC1)C1CC1
• Canonical SMILES: CCN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C17H29N5/c1-2-20-11-7-14(8-12-20)17-19-18-16(22(17)15-5-6-15)13-21-9-3-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: VDEFLLQPRZCIKZ-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-ethylpiperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-ethylpiperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-ethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6626089
• LogD (pH = 7.4): -0.5502486
• Log P: 0.97042394
• 摩尔折射率: 91.6632 cm^3
• 极化性: 34.591442 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: 1.43
• LOG S: -1.63
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5