1-[(2-chlorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 482224
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H21ClN6O/c1-25(11-17-14-7-3-5-9-16(14)21-22-17)19(27)18-12-26(24-23-18)10-13-6-2-4-8-15(13)20/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,21,22)
• InChIKey: PSRTZKGDMZXVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3589554
• LogD (pH = 7.4): 3.359066
• Log P: 3.3590674
• 摩尔折射率: 116.5271 cm^3
• 极化性: 38.932465 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5