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

• ChemBase编号: 523738
• 分子式: C21H35N5
• 平均质量: 357.5361
• 单一同位素质量: 357.28924615
• SMILES: n1(c(nnc1C1CCN(CC2CCCC2)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: C1CCC(C1)CN1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C21H35N5/c1-2-6-17(5-1)15-25-13-9-18(10-14-25)21-23-22-20(26(21)19-7-8-19)16-24-11-3-4-12-24/h17-19H,1-16H2
• InChIKey: ALCBFUFVAQELEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7203422
• LogD (pH = 7.4): -0.1270452
• Log P: 2.2833307
• 摩尔折射率: 108.0586 cm^3
• 极化性: 41.232147 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: 2.92
• LOG S: -3.29
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6