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

• ChemBase编号: 667991
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C19H26N6O/c1-23(2)13-17-21-22-18(25(17)16-3-4-16)14-7-11-24(12-8-14)19(26)15-5-9-20-10-6-15/h5-6,9-10,14,16H,3-4,7-8,11-13H2,1-2H3
• InChIKey: LSFJUSYSYBGJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-[4-cyclopropyl-5-(1-isonicotinoylpiperidin-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): -0.96124923
• LogD (pH = 7.4): 0.020973232
• Log P: 0.07121486
• 摩尔折射率: 102.1584 cm^3
• 极化性: 38.042873 Å^3
• 极化表面积: 67.15 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: -0.95
• LOG S: -2.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5