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

• ChemBase编号: 752672
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)CNC(=O)N
• InChI: InChI=1S/C18H31N7O2/c1-23-15(13-24-8-4-2-3-5-9-24)21-22-17(23)14-6-10-25(11-7-14)16(26)12-20-18(19)27/h14H,2-13H2,1H3,(H3,19,20,27)
• InChIKey: BHVBJZBKNDLNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-[5-(azepan-1-ylmethyl)-4-methyl-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): -3.040943
• LogD (pH = 7.4): -1.4611077
• Log P: -1.1747457
• 摩尔折射率: 104.6568 cm^3
• 极化性: 39.31564 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: 0.15
• LOG S: -3.39
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 5