N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)isoquinoline-1-carboxamide

• ChemBase编号: 517176
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(Cc1cn(nc1)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1nccc2c1cccc2)C(C)C
• InChI: InChI=1S/C19H22N4O/c1-4-22-12-15(11-21-22)13-23(14(2)3)19(24)18-17-8-6-5-7-16(17)9-10-20-18/h5-12,14H,4,13H2,1-3H3
• InChIKey: LVJBCMYGDCKETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)isoquinoline-1-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-isopropylisoquinoline-1-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-isopropyl-1-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7113044
• LogD (pH = 7.4): 2.7114155
• Log P: 2.711417
• 摩尔折射率: 106.2831 cm^3
• 极化性: 37.160664 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3