({4-cyclopropyl-5-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 490203
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(c[nH]2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H27N7O/c1-12-10-19-16(20-12)18(26)24-8-6-13(7-9-24)17-22-21-15(11-23(2)3)25(17)14-4-5-14/h10,13-14H,4-9,11H2,1-3H3,(H,19,20)
• InChIKey: GIEZWERIARPDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 11.243324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3520682
• LogD (pH = 7.4): -0.3709558
• Log P: -0.32066768
• 摩尔折射率: 101.3388 cm^3
• 极化性: 37.551846 Å^3
• 极化表面积: 82.94 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: 1
• Log P: -0.57
• LOG S: -2.63
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5