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

• ChemBase编号: 421663
• 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)c2n(ccc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C19H28N6O/c1-22(2)13-17-20-21-18(25(17)15-6-7-15)14-8-11-24(12-9-14)19(26)16-5-4-10-23(16)3/h4-5,10,14-15H,6-9,11-13H2,1-3H3
• InChIKey: SFIHDPFDTFBWDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5171437
• LogD (pH = 7.4): 0.46224326
• Log P: 0.5124486
• 摩尔折射率: 103.8483 cm^3
• 极化性: 38.41436 Å^3
• 极化表面积: 59.19 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: 0
• Log P: -1.06
• LOG S: -2.2
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5