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

• ChemBase编号: 659423
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-4-23-15(13-21-9-5-6-10-21)18-19-16(23)14-7-11-22(12-8-14)17(24)20(2)3/h14H,4-13H2,1-3H3
• InChIKey: BZCGBPJFYSVUTG-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,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7033575
• LogD (pH = 7.4): -0.31209606
• Log P: -0.15443967
• 摩尔折射率: 97.1933 cm^3
• 极化性: 36.22806 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4