3-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 621644
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(nc(nc2)C2CC2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C19H26N6O2/c1-4-25-17(22-23(3)19(25)27)14-6-5-9-24(11-14)18(26)15-10-20-16(13-7-8-13)21-12(15)2/h10,13-14H,4-9,11H2,1-3H3
• InChIKey: QBKIDGGHZDSMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0680501
• LogD (pH = 7.4): 2.0681446
• Log P: 2.0681458
• 摩尔折射率: 101.501 cm^3
• 极化性: 37.942886 Å^3
• 极化表面积: 82.0 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: 0
• Log P: -1.63
• LOG S: -1.82
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4