N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 662842
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(c(cn1)C)NC(=O)CN1Cc2c(CC1)cccc2)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O/c1-14-11-21-24(15(2)16-7-8-16)20(14)22-19(25)13-23-10-9-17-5-3-4-6-18(17)12-23/h3-6,11,15-16H,7-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: FIXRKNBIUUCXMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(3,4-dihydroisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.694111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.060386
• LogD (pH = 7.4): 3.0437844
• Log P: 3.094541
• 摩尔折射率: 111.8309 cm^3
• 极化性: 38.016216 Å^3
• 极化表面积: 50.16 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: 2.59
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5