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

• ChemBase编号: 781950
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H31N5O/c1-20(8-9-20)19(26)24-12-6-15(7-13-24)18-22-21-17(25(18)16-4-5-16)14-23-10-2-3-11-23/h15-16H,2-14H2,1H3
• InChIKey: SAWJFXWQBVZCLN-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-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.21
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.38095215
• LogD (pH = 7.4): 1.0160007
• Log P: 1.1763208
• 摩尔折射率: 103.086 cm^3
• 极化性: 39.152054 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0