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

• ChemBase编号: 624098
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)OCCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)OCCC
• InChI: InChI=1S/C18H31N5O2/c1-3-13-25-18(24)22-11-7-15(8-12-22)17-20-19-16(23(17)4-2)14-21-9-5-6-10-21/h15H,3-14H2,1-2H3
• InChIKey: AEPNLAVUWMRKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: propyl 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: propyl 4-[4-ethyl-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): -0.31854245
• LogD (pH = 7.4): 1.0727189
• Log P: 1.2303752
• 摩尔折射率: 99.6194 cm^3
• 极化性: 37.63046 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7