2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 823574
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C18H23ClN4O/c1-2-3-8-16-21-14(17(19)22-16)11-23-10-13-7-5-4-6-12(13)9-15(23)18(20)24/h4-7,15H,2-3,8-11H2,1H3,(H2,20,24)(H,21,22)
• InChIKey: NCSXEBDGFVSXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2702515
• LogD (pH = 7.4): 2.5512197
• Log P: 2.5567963
• 摩尔折射率: 95.6831 cm^3
• 极化性: 37.133606 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6