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

• ChemBase编号: 761097
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC=C)CC1)CN(C)C)C1CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C20H31N7/c1-4-9-26-14-16(12-21-26)13-25-10-7-17(8-11-25)20-23-22-19(15-24(2)3)27(20)18-5-6-18/h4,12,14,17-18H,1,5-11,13,15H2,2-3H3
• InChIKey: QMOAFHYQRFPZNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-cyclopropyl-5-(1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-cyclopropyl-5-(1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-(5-{1-[(1-allyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-cyclopropyl-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): -2.4400716
• LogD (pH = 7.4): 0.33832136
• Log P: 1.0914015
• 摩尔折射率: 122.0523 cm^3
• 极化性: 41.477184 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.24
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 8