N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 781625
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1nc2c(n1CCCNC(=O)C1N(Cc3c(C1)cccc3)C)cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-14-16-8-3-2-7-15(16)13-19(24)20(26)21-11-6-12-25-18-10-5-4-9-17(18)22-23-25/h2-5,7-10,19H,6,11-14H2,1H3,(H,21,26)
• InChIKey: WZGTUCGGAVGARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.475951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.790995
• LogD (pH = 7.4): 2.205643
• Log P: 2.374597
• 摩尔折射率: 112.6296 cm^3
• 极化性: 40.1129 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5