[1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 645873
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]c2c1cccc2)C(NCc1c(nn(c1)CC=C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C17H21N5/c1-4-9-22-11-14(12(2)21-22)10-18-13(3)17-19-15-7-5-6-8-16(15)20-17/h4-8,11,13,18H,1,9-10H2,2-3H3,(H,19,20)
• InChIKey: RQVGMEQKLFRRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(1H-1,3-benzodiazol-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.412299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7479149
• LogD (pH = 7.4): 2.2488935
• Log P: 2.4747367
• 摩尔折射率: 99.3076 cm^3
• 极化性: 35.180153 Å^3

Provided by Chembridge

• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.63