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

• ChemBase编号: 757112
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(nn(c2)C)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C19H29N7O/c1-13-16(11-24(4)22-13)19(27)25-9-7-14(8-10-25)18-21-20-17(12-23(2)3)26(18)15-5-6-15/h11,14-15H,5-10,12H2,1-4H3
• InChIKey: AFNHHIWCRXOCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(1,3-dimethyl-1H-pyrazol-4-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): -1.1816192
• LogD (pH = 7.4): -0.20208964
• Log P: -0.15188248
• 摩尔折射率: 117.8102 cm^3
• 极化性: 39.293896 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: -0.86
• LOG S: -2.48
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5