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

• ChemBase编号: 595040
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C19H28N6O/c1-13-16(6-9-20-13)19(26)24-10-7-14(8-11-24)18-22-21-17(12-23(2)3)25(18)15-4-5-15/h6,9,14-15,20H,4-5,7-8,10-12H2,1-3H3
• InChIKey: NSXKRTAHNBLWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4612596
• LogD (pH = 7.4): 0.5181274
• Log P: 0.56833273
• 摩尔折射率: 104.2238 cm^3
• 极化性: 38.417614 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.52
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5