2-(dimethylamino)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 758393
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CN(C)C)CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C17H30N6O/c1-20(2)13-16(24)23-10-6-7-14(11-23)17-19-18-15(21(17)3)12-22-8-4-5-9-22/h14H,4-13H2,1-3H3
• InChIKey: QMAIVTXHUQHYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0972185
• LogD (pH = 7.4): -1.0826151
• Log P: -0.5776483
• 摩尔折射率: 97.2496 cm^3
• 极化性: 36.61289 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5