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

• ChemBase编号: 655777
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1C1CCN(C/C(=C/C)/C)CC1)CN(C)C)C1CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C)\C
• InChI: InChI=1S/C18H31N5/c1-5-14(2)12-22-10-8-15(9-11-22)18-20-19-17(13-21(3)4)23(18)16-6-7-16/h5,15-16H,6-13H2,1-4H3/b14-5+
• InChIKey: UGYONFPVSXPJAE-LHHJGKSTSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclopropyl-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-cyclopropyl-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-cyclopropyl-5-{1-[(2E)-2-methylbut-2-en-1-yl]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): -2.4680402
• LogD (pH = 7.4): 0.27191603
• Log P: 1.5690646
• 摩尔折射率: 98.4918 cm^3
• 极化性: 36.926273 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.21
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6