N-(isoquinolin-5-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 426265
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H20N4O/c1-3-5-17-16(11-20-21-17)18(23)22(2)12-14-7-4-6-13-10-19-9-8-15(13)14/h4,6-11H,3,5,12H2,1-2H3,(H,20,21)
• InChIKey: XRMBQAIEOCYIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.465945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.238466
• LogD (pH = 7.4): 2.3465166
• Log P: 2.3481743
• 摩尔折射率: 91.3425 cm^3
• 极化性: 35.31271 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5