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

• ChemBase编号: 591123
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)CN)CC1)CN1CCCC1)C
• Canonical SMILES: NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C15H26N6O/c1-19-13(11-20-6-2-3-7-20)17-18-15(19)12-4-8-21(9-5-12)14(22)10-16/h12H,2-11,16H2,1H3
• InChIKey: JHEPXPULQPWARA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.567476
• LogD (pH = 7.4): -2.504898
• Log P: -1.5491841
• 摩尔折射率: 87.3343 cm^3
• 极化性: 32.936825 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.4
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4