4-cyano-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 480430
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)NC(CN2Cc3c(CC2)cccc3)C)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-13(21-18(23)17-8-14(9-19)10-20-17)11-22-7-6-15-4-2-3-5-16(15)12-22/h2-5,8,10,13,20H,6-7,11-12H2,1H3,(H,21,23)
• InChIKey: XDLFOUNKNJDGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.190723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20397952
• LogD (pH = 7.4): 1.533558
• Log P: 2.1031249
• 摩尔折射率: 90.7511 cm^3
• 极化性: 34.06544 Å^3
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.22
• 极化表面积: 71.92 Å^2
• 可自由旋转的化学键: 4