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

• ChemBase编号: 727226
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCCC1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N7O2/c1-21-13(11-22-6-2-3-7-22)19-20-15(21)12-4-8-23(9-5-12)14(24)10-18-16(17)25/h12H,2-11H2,1H3,(H3,17,18,25)
• InChIKey: UQQVRSGYYJLIKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.531143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5942466
• LogD (pH = 7.4): -2.215752
• Log P: -2.063883
• 摩尔折射率: 95.4548 cm^3
• 极化性: 35.65145 Å^3
• 极化表面积: 109.38 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: 2
• Log P: -0.98
• LOG S: -2.22
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5