N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 840791
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1c3c(cncc3)ccc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H15N5O/c1-23(11-14-4-2-3-13-10-19-8-7-15(13)14)18(24)12-5-6-16-17(9-12)21-22-20-16/h2-10H,11H2,1H3,(H,20,21,22)
• InChIKey: VUVOPMWSKNCULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9851607
• LogD (pH = 7.4): 2.0325994
• Log P: 2.095552
• 摩尔折射率: 91.8358 cm^3
• 极化性: 36.517178 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.91
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3