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

• ChemBase编号: 525320
• 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)c2n(ncc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C18H27N7O/c1-22(2)12-16-20-21-17(25(16)14-4-5-14)13-7-10-24(11-8-13)18(26)15-6-9-19-23(15)3/h6,9,13-14H,4-5,7-8,10-12H2,1-3H3
• InChIKey: YLTPLWJMZZWCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(1-methyl-1H-pyrazol-5-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3928587
• LogD (pH = 7.4): -0.41345704
• Log P: -0.36325154
• 摩尔折射率: 113.0962 cm^3
• 极化性: 37.537903 Å^3
• 极化表面积: 72.08 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: 0
• Log P: -1.94
• LOG S: -1.46
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5