2-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 845497
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: n1(c2cc(C(=O)N3Cc4c(CC3)cccc4)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H15N5O/c23-17(21-8-6-13-3-1-2-4-15(13)10-21)14-5-7-18-16(9-14)22-11-19-20-12-22/h1-5,7,9,11-12H,6,8,10H2
• InChIKey: VGPNVNYNFWBNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.21479
• LogD (pH = 7.4): 1.215094
• Log P: 1.2150978
• 摩尔折射率: 99.1732 cm^3
• 极化性: 32.189724 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2