7-methoxy-3-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 485766
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2cc(C(=O)N3CCc4c(CC3)ccc(c4)OC)ccn2)cnnc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C19H19N5O2/c1-26-17-3-2-14-5-8-23(9-6-15(14)10-17)19(25)16-4-7-20-18(11-16)24-12-21-22-13-24/h2-4,7,10-13H,5-6,8-9H2,1H3
• InChIKey: QBBBDEHUFXXYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3457757
• LogD (pH = 7.4): 1.3460838
• Log P: 1.3460877
• 摩尔折射率: 110.3914 cm^3
• 极化性: 36.559143 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.24
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3