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

• ChemBase编号: 729008
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)OCC)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-25-18(24)22-11-7-14(8-12-22)17-20-19-16(23(17)15-5-6-15)13-21-9-3-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: MRKSASHGQMQZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: ethyl 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): -0.74066275
• LogD (pH = 7.4): 0.65628934
• Log P: 0.8166094
• 摩尔折射率: 97.558 cm^3
• 极化性: 36.909126 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: 0.94
• LOG S: -1.53
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6