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

• ChemBase编号: 759065
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)26-19(25)23-11-7-15(8-12-23)18-21-20-17(24(18)16-5-6-16)13-22-9-3-4-10-22/h14-16H,3-13H2,1-2H3
• InChIKey: QLWMULRIZQMYQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32408774
• LogD (pH = 7.4): 1.0728643
• Log P: 1.2331845
• 摩尔折射率: 101.9768 cm^3
• 极化性: 38.745426 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6