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

• ChemBase编号: 316457
• 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)NCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)NCC
• InChI: InChI=1S/C17H30N6O/c1-3-18-17(24)22-11-7-14(8-12-22)16-20-19-15(23(16)4-2)13-21-9-5-6-10-21/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: XALFNNNCTYAYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5702256
• LogD (pH = 7.4): -0.1789642
• Log P: -0.021307781
• 摩尔折射率: 97.0452 cm^3
• 极化性: 36.22806 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.89
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5