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

• ChemBase编号: 391643
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CNC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N7O2/c1-21-13(11-22-6-2-3-7-22)19-20-15(21)12-5-4-8-23(10-12)14(24)9-18-16(17)25/h12H,2-11H2,1H3,(H3,17,18,25)
• InChIKey: NRPBMOIQVARQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{3-[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: 14.565376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4371762
• LogD (pH = 7.4): -2.0594876
• Log P: -1.9079756
• 摩尔折射率: 95.3008 cm^3
• 极化性: 35.651375 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: -0.93
• LOG S: -2.26
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5