N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 493821
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H27N7O/c1-14-20-7-8-24(14)13-18(4-5-18)12-21-17(26)16-11-25(23-22-16)10-15-3-2-6-19-9-15/h7-8,11,15,19H,2-6,9-10,12-13H2,1H3,(H,21,26)
• InChIKey: JXLLVYNLPOXYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.741312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.019141
• LogD (pH = 7.4): -2.7784214
• Log P: 0.075005755
• 摩尔折射率: 110.0008 cm^3
• 极化性: 37.549484 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.04
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7