N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 613744
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1nn(c(c1NC(=O)N1CCC(CC1)N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-19(20(28-3)23-24(15)2)22-21(27)25-12-9-18(10-13-25)26-11-8-16-6-4-5-7-17(16)14-26/h4-7,18H,8-14H2,1-3H3,(H,22,27)
• InChIKey: SNNBXSRKSFUPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxy-1,5-dimethylpyrazol-4-yl)piperidine-1-carboxamide
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.35565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96923876
• LogD (pH = 7.4): 0.66618955
• Log P: 1.9931664
• 摩尔折射率: 123.5942 cm^3
• 极化性: 41.672626 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3