N-(2-methyl-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide

• ChemBase编号: 827647
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)C(NC(=O)C)(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(C(NC(=O)C)(C)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H32N6O2/c1-14(26)20-19(2,3)18(27)25-11-7-15(8-12-25)17-22-21-16(23(17)4)13-24-9-5-6-10-24/h15H,5-13H2,1-4H3,(H,20,26)
• InChIKey: CCDSMVIWBIJLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide
• IUPAC传统名: N-(2-methyl-1-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1-oxopropan-2-yl)acetamide
• 别名: N-(1,1-dimethyl-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.393826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2591708
• LogD (pH = 7.4): -0.88068014
• Log P: -0.72880733
• 摩尔折射率: 105.9853 cm^3
• 极化性: 39.999924 Å^3
• 极化表面积: 83.36 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: 1
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5