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

• ChemBase编号: 544107
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CNC(=O)N)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H24N8O2/c18-17(27)19-10-15(26)23-8-4-12(5-9-23)16-22-21-14(25(16)13-2-3-13)11-24-7-1-6-20-24/h1,6-7,12-13H,2-5,8-11H2,(H3,18,19,27)
• InChIKey: AUSYPPUBVIRBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.392511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7934514
• LogD (pH = 7.4): -1.793183
• Log P: -1.7931795
• 摩尔折射率: 110.0983 cm^3
• 极化性: 36.80544 Å^3
• 极化表面积: 123.96 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: -1.59
• LOG S: -1.87
• 极化表面积: 123.96 Å^2
• 可自由旋转的化学键: 6