N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase编号: 578738
• 分子式: C17H29N9O
• 平均质量: 375.47186
• 单一同位素质量: 375.24950659
• SMILES: c1(n(nnn1)CCCC(=O)NC(c1ncnn1C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NC(c1ncnn1C)C
• InChI: InChI=1S/C17H29N9O/c1-13-6-9-25(10-7-13)11-15-21-22-23-26(15)8-4-5-16(27)20-14(2)17-18-12-19-24(17)3/h12-14H,4-11H2,1-3H3,(H,20,27)
• InChIKey: HOCGKZSCONRHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC传统名: N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.61166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4031467
• LogD (pH = 7.4): -0.09224024
• Log P: 0.032795083
• 摩尔折射率: 126.8638 cm^3
• 极化性: 38.674507 Å^3
• 极化表面积: 106.65 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: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.08
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 8