5-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 661601
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)c1ncc(nc1)C)CCCC2
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C19H20N4O/c1-12-9-21-18(11-20-12)19(24)22-10-13-6-7-17-15(8-13)14-4-2-3-5-16(14)23-17/h6-9,11,23H,2-5,10H2,1H3,(H,22,24)
• InChIKey: VPJCQTTWIBIVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1690192
• LogD (pH = 7.4): 2.1690207
• Log P: 2.169021
• 摩尔折射率: 93.1516 cm^3
• 极化性: 36.259613 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3