4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 613592
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)NCCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)NCCC
• InChI: InChI=1S/C18H32N6O/c1-3-9-19-18(25)23-12-7-15(8-13-23)17-21-20-16(24(17)4-2)14-22-10-5-6-11-22/h15H,3-14H2,1-2H3,(H,19,25)
• InChIKey: WZTYZENOTIZTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0477033
• LogD (pH = 7.4): 0.3435582
• Log P: 0.5012146
• 摩尔折射率: 101.5692 cm^3
• 极化性: 38.066063 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.99
• LOG S: -3.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6