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

• ChemBase编号: 469204
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H29N5O/c1-14-4-7-17(25-14)12-23-10-8-15(9-11-23)19-21-20-18(13-22(2)3)24(19)16-5-6-16/h4,7,15-16H,5-6,8-13H2,1-3H3
• InChIKey: JXIPMGNQCXVPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(5-methyl-2-furyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6221514
• LogD (pH = 7.4): 0.16312872
• Log P: 1.1920996
• 摩尔折射率: 101.5268 cm^3
• 极化性: 38.01741 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.76
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6