{[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase编号: 645619
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1nc(cn1CC1CCN(Cc2n(ccc2)C)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)Cc1cccn1C
• InChI: InChI=1S/C16H25N7O/c1-21-6-2-3-15(21)12-22-7-4-13(5-8-22)10-23-11-14(19-20-23)9-18-16(17)24/h2-3,6,11,13H,4-5,7-10,12H2,1H3,(H3,17,18,24)
• InChIKey: QNBJNVKIPBFXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-({1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-{[1-({1-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.660955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8652573
• LogD (pH = 7.4): -1.1550231
• Log P: 0.14821272
• 摩尔折射率: 103.8048 cm^3
• 极化性: 34.973858 Å^3
• 极化表面积: 94.0 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.58
• 极化表面积: 94.0 Å^2
• 可自由旋转的化学键: 6