N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 500210
• 分子式: C17H23ClN8O
• 平均质量: 390.87052
• 单一同位素质量: 390.16833508
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H23ClN8O/c1-11(2)24(3)9-15-20-22-23-26(15)10-16(27)19-8-13-17-12(18)6-5-7-14(17)25(4)21-13/h5-7,11H,8-10H2,1-4H3,(H,19,27)
• InChIKey: SJABMORSTLXIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.711326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16289954
• LogD (pH = 7.4): 0.83874476
• Log P: 0.8921023
• 摩尔折射率: 127.5015 cm^3
• 极化性: 40.426228 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.11
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7