5-(1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 857575
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1nc(cn1CC1(CC1)Cn1cncc1)c1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1nnn(c1)CC1(CC1)Cn1cncc1)C
• InChI: InChI=1S/C17H21N7/c1-22(2)16-4-3-14(9-19-16)15-10-24(21-20-15)12-17(5-6-17)11-23-8-7-18-13-23/h3-4,7-10,13H,5-6,11-12H2,1-2H3
• InChIKey: HOHPHCCGPWWSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-(1-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazol-4-yl)-N,N-dimethylpyridin-2-amine
• 别名: 5-(1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2279081
• LogD (pH = 7.4): 1.940482
• Log P: 2.0129707
• 摩尔折射率: 104.4308 cm^3
• 极化性: 35.862095 Å^3
• 极化表面积: 64.66 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: 1.0
• LOG S: -2.41
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6