5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}isoquinoline

• ChemBase编号: 456800
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N1CCC(Cc2n(cnn2)C)CC1)c1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H21N5O/c1-23-13-21-22-18(23)11-14-6-9-24(10-7-14)19(25)17-4-2-3-15-12-20-8-5-16(15)17/h2-5,8,12-14H,6-7,9-11H2,1H3
• InChIKey: LGIOAGDVZFSFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}isoquinoline
• IUPAC传统名: 5-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}isoquinoline
• 别名: 5-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7531113
• LogD (pH = 7.4): 0.7689591
• Log P: 0.76916534
• 摩尔折射率: 98.1028 cm^3
• 极化性: 37.30409 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.11
• LOG S: -3.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3