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

• ChemBase编号: 350466
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C21H32N6/c1-4-16-5-6-18(22-13-16)14-26-11-9-17(10-12-26)21-24-23-20(15-25(2)3)27(21)19-7-8-19/h5-6,13,17,19H,4,7-12,14-15H2,1-3H3
• InChIKey: JQCFINKTPPFYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(5-ethylpyridin-2-yl)methyl]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): -1.1983159
• LogD (pH = 7.4): 1.4024423
• Log P: 1.7540811
• 摩尔折射率: 110.9493 cm^3
• 极化性: 42.0977 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -0.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7