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

• ChemBase编号: 389338
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CNC(=O)N)CN1CCCC1
• InChI: InChI=1S/C17H29N7O2/c1-2-24-14(12-22-7-3-4-8-22)20-21-16(24)13-5-9-23(10-6-13)15(25)11-19-17(18)26/h13H,2-12H2,1H3,(H3,18,19,26)
• InChIKey: GAQRWGAWRSMQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-[4-ethyl-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: 14.451126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2559927
• LogD (pH = 7.4): -1.8647314
• Log P: -1.707075
• 摩尔折射率: 100.2034 cm^3
• 极化性: 37.482742 Å^3
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6