N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 771204
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(c2c(CNC(=O)CCn3nnnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H21N7O/c27-18(8-11-26-14-22-23-24-26)21-12-16-6-3-9-20-19(16)25-10-7-15-4-1-2-5-17(15)13-25/h1-6,9,14H,7-8,10-13H2,(H,21,27)
• InChIKey: OFAJBNJSEKXDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.102781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79589456
• LogD (pH = 7.4): 1.4363642
• Log P: 1.4581048
• 摩尔折射率: 116.1575 cm^3
• 极化性: 38.12158 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.99
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6